CC1CCCN(C1CNC2=NC=C(C=C2)C(F)(F)F)C(=O)C3=C(C=CC(=C3)C)C4=CN(N=C4)C
Name: [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILES: CC1CCCN(C1CNC2=NC=C(C=C2)C(F)(F)F)C(=O)C3=C(C=CC(=C3)C)C4=CN(N=C4)C

Molecular Processing

Molecular formula
C25H28F3N5O
Molecular weight
471.53
Exact mass
471.2246
XLogP
5.16
TPSA
63.05
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
5
Heavy atoms
34
Rings
4
Aromatic rings
3
Saturated rings
1
Aliphatic rings
1
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
9
Covalent units
1
Fraction Csp3
0.4
Molar refractivity
124.33

Supplementary Information

InChIKey: XHXUTIQEYCEZLE-VGOFRKELSA-N
Synonyme
rac-((2S,3R)-3-methyl-2-(((5-(trifluoromethyl)pyridin-2-yl)amino)methyl)piperidin-1-yl)(5-methyl-2-(1-methyl-1H-pyrazol-4-yl)phenyl)methanoneCHEMBL5958744SCHEMBL15184283((2S,3R)-3-methyl-2-(((5-(trifluoromethyl)pyridin-2-yl)amino) methyl)piperidin-1-yl)(5-methyl-2-(1-methyl-1H-pyrazol-4-yl)phenyl)methanone((2S,3R)-3-Methyl-2-(((5-(trifluoromethyl)pyridin-2-yl)amino)methyl)piperidin-1-yl)(5-methyl-2-(1-methyl-1H-pyrazol-4-yl)phenyl)methanone
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