3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(4-imidazol-1-ylphenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile

C31H30ClN5 — CID 11386637

IUPAC3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(4-imidazol-1-ylphenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile
SMILESC[C@H](NC(c1ccc(-n2ccnc2)cc1)C(C)(C)C#N)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C31H30ClN5/c1-22(29(18-23-7-11-27(32)12-8-23)26-6-4-5-24(17-26)19-33)36-30(31(2,3)20-34)25-9-13-28(14-10-25)37-16-15-35-21-37/h4-17,21-22,29-30,36H,18H2,1-3H3/t22-,29+,30?/m0/s1
InChIKeyADDOAUCNWBGPMO-XJACLPGGSA-N
MW508.07 g/mol
LogP6.99
Rot. Bonds9

About 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(4-imidazol-1-ylphenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile

3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(4-imidazol-1-ylphenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile (PubChem CID 11386637) has the molecular formula C31H30ClN5 and a molecular weight of 508.07 g/mol. Its IUPAC name is 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(4-imidazol-1-ylphenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(4-imidazol-1-ylphenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile
PubChem CID11386637
Molecular FormulaC31H30ClN5
Molecular Weight508.07 g/mol
Exact Mass507.22
IUPAC Name3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(4-imidazol-1-ylphenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile
SMILESC[C@H](NC(c1ccc(-n2ccnc2)cc1)C(C)(C)C#N)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C31H30ClN5/c1-22(29(18-23-7-11-27(32)12-8-23)26-6-4-5-24(17-26)19-33)36-30(31(2,3)20-34)25-9-13-28(14-10-25)37-16-15-35-21-37/h4-17,21-22,29-30,36H,18H2,1-3H3/t22-,29+,30?/m0/s1
InChIKeyADDOAUCNWBGPMO-XJACLPGGSA-N
XLogP6.99
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.07
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(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
3-[(2S,3S)-3-[[2-cyano-2-methyl-1-[4-(1H-pyrazol-5-ylamino)phenyl]propyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile
CID 89365088
3-[(2S,3S)-3-[[2-cyano-2-methyl-1-(4-methylphenyl)propyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile
CID 71094490
3-[3-[2-cyano-1-[[(2S,3S)-3-(3-cyanophenyl)-4-(4-iodophenyl)butan-2-yl]amino]-2-methylpropyl]phenyl]benzonitrile
CID 71094576
3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile
CID 142807526
3-[(2S,3S)-1-(4-chlorophenyl)-3-[[1-(3,5-difluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]amino]butan-2-yl]benzonitrile
CID 11167925
3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile
CID 11529339
tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate
CID 91137010
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-hydroxy-2-methylpropanamide
CID 67609138
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 25033266

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(4-imidazol-1-ylphenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile?
The IUPAC name of 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(4-imidazol-1-ylphenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile (CID 11386637) is 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(4-imidazol-1-ylphenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile.
What is the SMILES notation for 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(4-imidazol-1-ylphenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile?
The canonical SMILES for 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(4-imidazol-1-ylphenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile is C[C@H](NC(c1ccc(-n2ccnc2)cc1)C(C)(C)C#N)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(4-imidazol-1-ylphenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile?
The InChIKey is ADDOAUCNWBGPMO-XJACLPGGSA-N. The full InChI is InChI=1S/C31H30ClN5/c1-22(29(18-23-7-11-27(32)12-8-23)26-6-4-5-24(17-26)19-33)36-30(31(2,3)20-34)25-9-13-28(14-10-25)37-16-15-35-21-37/h4-17,21-22,29-30,36H,18H2,1-3H3/t22-,29+,30?/m0/s1.
What are the key properties of 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(4-imidazol-1-ylphenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile?
3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(4-imidazol-1-ylphenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile has a molecular weight of 508.07 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(4-imidazol-1-ylphenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile is sourced from PubChem (CID 11386637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).