3-[(2S)-4-(4-chlorophenyl)-2-[[(1S)-2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butyl]benzonitrile

C28H26Cl3N3 — CID 69448698

IUPAC3-[(2S)-4-(4-chlorophenyl)-2-[[(1S)-2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butyl]benzonitrile
SMILESCC(C)(C#N)[C@@H](N[C@@H](CCc1ccc(Cl)cc1)Cc1cccc(C#N)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H26Cl3N3/c1-28(2,18-33)27(22-9-13-25(30)26(31)16-22)34-24(12-8-19-6-10-23(29)11-7-19)15-20-4-3-5-21(14-20)17-32/h3-7,9-11,13-14,16,24,27,34H,8,12,15H2,1-2H3/t24-,27-/m0/s1
InChIKeyYQDVGDGJYCEPER-IGKIAQTJSA-N
MW510.90 g/mol
LogP7.94
Rot. Bonds9

About 3-[(2S)-4-(4-chlorophenyl)-2-[[(1S)-2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butyl]benzonitrile

3-[(2S)-4-(4-chlorophenyl)-2-[[(1S)-2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butyl]benzonitrile (PubChem CID 69448698) has the molecular formula C28H26Cl3N3 and a molecular weight of 510.90 g/mol. Its IUPAC name is 3-[(2S)-4-(4-chlorophenyl)-2-[[(1S)-2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butyl]benzonitrile.

Molecular Properties

Compound Name3-[(2S)-4-(4-chlorophenyl)-2-[[(1S)-2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butyl]benzonitrile
PubChem CID69448698
Molecular FormulaC28H26Cl3N3
Molecular Weight510.90 g/mol
Exact Mass509.12
IUPAC Name3-[(2S)-4-(4-chlorophenyl)-2-[[(1S)-2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butyl]benzonitrile
SMILESCC(C)(C#N)[C@@H](N[C@@H](CCc1ccc(Cl)cc1)Cc1cccc(C#N)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H26Cl3N3/c1-28(2,18-33)27(22-9-13-25(30)26(31)16-22)34-24(12-8-19-6-10-23(29)11-7-19)15-20-4-3-5-21(14-20)17-32/h3-7,9-11,13-14,16,24,27,34H,8,12,15H2,1-2H3/t24-,27-/m0/s1
InChIKeyYQDVGDGJYCEPER-IGKIAQTJSA-N
XLogP7.94
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.90
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2S)-4-(4-chlorophenyl)-2-[[(1S)-2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butyl]benzonitrile with MolForge

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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-[(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-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile
CID 69266280
3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(4-imidazol-1-ylphenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile
CID 11386637
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide
CID 69331186
2-(3,4-dichlorophenyl)-4-phenylbutanenitrile
CID 82137373
3-[3-[2-cyano-1-[[(2S,3S)-3-(3-cyanophenyl)-4-(4-iodophenyl)butan-2-yl]amino]-2-methylpropyl]phenyl]benzonitrile
CID 71094576
3-[(2S,3S)-3-[[2-cyano-2-methyl-1-(4-methylphenyl)propyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile
CID 71094490
3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile
CID 11529339
3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 43106768
3-(2-methylpropyl)benzonitrile
CID 19024755
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-(4-chlorophenyl)-2-[[(1S)-2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butyl]benzonitrile?
The IUPAC name of 3-[(2S)-4-(4-chlorophenyl)-2-[[(1S)-2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butyl]benzonitrile (CID 69448698) is 3-[(2S)-4-(4-chlorophenyl)-2-[[(1S)-2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butyl]benzonitrile.
What is the SMILES notation for 3-[(2S)-4-(4-chlorophenyl)-2-[[(1S)-2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butyl]benzonitrile?
The canonical SMILES for 3-[(2S)-4-(4-chlorophenyl)-2-[[(1S)-2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butyl]benzonitrile is CC(C)(C#N)[C@@H](N[C@@H](CCc1ccc(Cl)cc1)Cc1cccc(C#N)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(2S)-4-(4-chlorophenyl)-2-[[(1S)-2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butyl]benzonitrile?
The InChIKey is YQDVGDGJYCEPER-IGKIAQTJSA-N. The full InChI is InChI=1S/C28H26Cl3N3/c1-28(2,18-33)27(22-9-13-25(30)26(31)16-22)34-24(12-8-19-6-10-23(29)11-7-19)15-20-4-3-5-21(14-20)17-32/h3-7,9-11,13-14,16,24,27,34H,8,12,15H2,1-2H3/t24-,27-/m0/s1.
What are the key properties of 3-[(2S)-4-(4-chlorophenyl)-2-[[(1S)-2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butyl]benzonitrile?
3-[(2S)-4-(4-chlorophenyl)-2-[[(1S)-2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butyl]benzonitrile has a molecular weight of 510.90 g/mol, XLogP of 7.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-(4-chlorophenyl)-2-[[(1S)-2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butyl]benzonitrile is sourced from PubChem (CID 69448698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).