C1CN(CCC1N2CCC3=CC=CC=C3NC2=O)C(=O)CC(CC4=CC(=C(C(=C4)Cl)N)C(F)(F)F)C(=O)O
الاسم: 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanoic acid
SMILES: C1CN(CCC1N2CCC3=CC=CC=C3NC2=O)C(=O)CC(CC4=CC(=C(C(=C4)Cl)N)C(F)(F)F)C(=O)O

Molecular Processing

Molecular formula
C26H28ClF3N4O4
Molecular weight
552.98
Exact mass
552.1751
XLogP
4.66
TPSA
115.97
H-bond donors
3
H-bond acceptors
4
Rotatable bonds
6
Heavy atoms
38
Rings
4
Aromatic rings
2
Saturated rings
1
Aliphatic rings
2
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
12
Covalent units
1
Fraction Csp3
0.423
Molar refractivity
135.79

Supplementary Information

InChIKey: WBTFBXSFCQUFPR-UHFFFAOYSA-N
مرادفات
2-(4-amino-3-chloro-5-trifluoromethyl-benzyl)-4-oxo-4-[4-(2-oxo-1,2,4,5-tetrahydro-1,3-benzodiazepin-3-yl)-piperidin-1-yl]-butyric AcidSCHEMBL3311326
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