3-[(2S,3S)-1-(4-chlorophenyl)-3-[[1-(3,5-difluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]amino]butan-2-yl]benzonitrile

C28H29ClF2N2O2 — CID 11167925

IUPAC3-[(2S,3S)-1-(4-chlorophenyl)-3-[[1-(3,5-difluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]amino]butan-2-yl]benzonitrile
SMILESCOCC(C)(O)C(N[C@@H](C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C28H29ClF2N2O2/c1-18(33-27(28(2,34)17-35-3)22-13-24(30)15-25(31)14-22)26(12-19-7-9-23(29)10-8-19)21-6-4-5-20(11-21)16-32/h4-11,13-15,18,26-27,33-34H,12,17H2,1-3H3/t18-,26+,27?,28?/m0/s1
InChIKeyHFZDQJXUFFDYGP-ULYKJXGSSA-N
MW499.00 g/mol
LogP5.93
Rot. Bonds10

About 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[1-(3,5-difluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]amino]butan-2-yl]benzonitrile

3-[(2S,3S)-1-(4-chlorophenyl)-3-[[1-(3,5-difluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]amino]butan-2-yl]benzonitrile (PubChem CID 11167925) has the molecular formula C28H29ClF2N2O2 and a molecular weight of 499.00 g/mol. Its IUPAC name is 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[1-(3,5-difluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]amino]butan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2S,3S)-1-(4-chlorophenyl)-3-[[1-(3,5-difluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]amino]butan-2-yl]benzonitrile
PubChem CID11167925
Molecular FormulaC28H29ClF2N2O2
Molecular Weight499.00 g/mol
Exact Mass498.19
IUPAC Name3-[(2S,3S)-1-(4-chlorophenyl)-3-[[1-(3,5-difluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]amino]butan-2-yl]benzonitrile
SMILESCOCC(C)(O)C(N[C@@H](C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C28H29ClF2N2O2/c1-18(33-27(28(2,34)17-35-3)22-13-24(30)15-25(31)14-22)26(12-19-7-9-23(29)10-8-19)21-6-4-5-20(11-21)16-32/h4-11,13-15,18,26-27,33-34H,12,17H2,1-3H3/t18-,26+,27?,28?/m0/s1
InChIKeyHFZDQJXUFFDYGP-ULYKJXGSSA-N
XLogP5.93
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.00
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[1-(3,5-difluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]amino]butan-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile
CID 11455026
3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile
CID 69266280
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-hydroxy-2-methylpropanamide
CID 67609138
3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-2-methyl-1-(4-pyrrol-1-ylphenyl)propyl]amino]butan-2-yl]benzonitrile
CID 11409572
3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile
CID 142807526
tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate
CID 91137010
3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile
CID 11529339
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate
CID 25032433
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-amino-6-fluorobenzoate
CID 67609570
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-amino-6-fluorobenzoate
CID 25033585
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-chlorobenzoate
CID 25033506
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 67608353

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[1-(3,5-difluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]amino]butan-2-yl]benzonitrile?
The IUPAC name of 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[1-(3,5-difluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]amino]butan-2-yl]benzonitrile (CID 11167925) is 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[1-(3,5-difluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]amino]butan-2-yl]benzonitrile.
What is the SMILES notation for 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[1-(3,5-difluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]amino]butan-2-yl]benzonitrile?
The canonical SMILES for 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[1-(3,5-difluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]amino]butan-2-yl]benzonitrile is COCC(C)(O)C(N[C@@H](C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1)c1cc(F)cc(F)c1.
What is the InChIKey of 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[1-(3,5-difluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]amino]butan-2-yl]benzonitrile?
The InChIKey is HFZDQJXUFFDYGP-ULYKJXGSSA-N. The full InChI is InChI=1S/C28H29ClF2N2O2/c1-18(33-27(28(2,34)17-35-3)22-13-24(30)15-25(31)14-22)26(12-19-7-9-23(29)10-8-19)21-6-4-5-20(11-21)16-32/h4-11,13-15,18,26-27,33-34H,12,17H2,1-3H3/t18-,26+,27?,28?/m0/s1.
What are the key properties of 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[1-(3,5-difluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]amino]butan-2-yl]benzonitrile?
3-[(2S,3S)-1-(4-chlorophenyl)-3-[[1-(3,5-difluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]amino]butan-2-yl]benzonitrile has a molecular weight of 499.00 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[1-(3,5-difluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]amino]butan-2-yl]benzonitrile is sourced from PubChem (CID 11167925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).