3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile

C34H32ClN3 — CID 69266280

IUPAC3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile
SMILESCC(N[C@@H](c1cccc(-c2ccccc2)c1)C(C)(C)C#N)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C34H32ClN3/c1-24(32(20-25-15-17-31(35)18-16-25)29-13-7-9-26(19-29)22-36)38-33(34(2,3)23-37)30-14-8-12-28(21-30)27-10-5-4-6-11-27/h4-19,21,24,32-33,38H,20H2,1-3H3/t24?,32?,33-/m0/s1
InChIKeyQJKNHHDCOFUEAW-NEZYXRTJSA-N
MW518.10 g/mol
LogP8.47
Rot. Bonds9

About 3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile

3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile (PubChem CID 69266280) has the molecular formula C34H32ClN3 and a molecular weight of 518.10 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile
PubChem CID69266280
Molecular FormulaC34H32ClN3
Molecular Weight518.10 g/mol
Exact Mass517.23
IUPAC Name3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile
SMILESCC(N[C@@H](c1cccc(-c2ccccc2)c1)C(C)(C)C#N)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C34H32ClN3/c1-24(32(20-25-15-17-31(35)18-16-25)29-13-7-9-26(19-29)22-36)38-33(34(2,3)23-37)30-14-8-12-28(21-30)27-10-5-4-6-11-27/h4-19,21,24,32-33,38H,20H2,1-3H3/t24?,32?,33-/m0/s1
InChIKeyQJKNHHDCOFUEAW-NEZYXRTJSA-N
XLogP8.47
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.10
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile?
The IUPAC name of 3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile (CID 69266280) is 3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile?
The canonical SMILES for 3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile is CC(N[C@@H](c1cccc(-c2ccccc2)c1)C(C)(C)C#N)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile?
The InChIKey is QJKNHHDCOFUEAW-NEZYXRTJSA-N. The full InChI is InChI=1S/C34H32ClN3/c1-24(32(20-25-15-17-31(35)18-16-25)29-13-7-9-26(19-29)22-36)38-33(34(2,3)23-37)30-14-8-12-28(21-30)27-10-5-4-6-11-27/h4-19,21,24,32-33,38H,20H2,1-3H3/t24?,32?,33-/m0/s1.
What are the key properties of 3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile?
3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile has a molecular weight of 518.10 g/mol, XLogP of 8.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile is sourced from PubChem (CID 69266280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).