CC(NC1CCN(Cc2ccccc2)CC1)C(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O
Name: 4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-[2-[[1-(phenylmethyl)-4-piperidinyl]amino]-1-methylpropyl]-3H-1,2,4-triazol-3-one
SMILES: CC(NC1CCN(Cc2ccccc2)CC1)C(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)c1=O

Molecular Processing

Molecular formula
C47H54F2N10O4
Molecular weight
861.01
Exact mass
860.4298
XLogP
5.78
TPSA
119.97
H-bond donors
1
H-bond acceptors
11
Rotatable bonds
15
Heavy atoms
63
Rings
9
Aromatic rings
6
Saturated rings
3
Aliphatic rings
3
Stereo centers
4
Undefined stereo
4
Formal charge
0
Heteroatoms
16
Covalent units
1
Fraction Csp3
0.404
Molar refractivity
235.12

Supplementary Information

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