N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide

C29H27Cl3N2O — CID 10239467

IUPACN-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide
SMILESCC(NC(=O)C1(c2ccc(Cl)cc2Cl)CCCC1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C29H27Cl3N2O/c1-19(34-28(35)29(13-2-3-14-29)26-12-11-24(31)17-27(26)32)25(16-20-7-9-23(30)10-8-20)22-6-4-5-21(15-22)18-33/h4-12,15,17,19,25H,2-3,13-14,16H2,1H3,(H,34,35)
InChIKeyVJULSCKHAVRSSY-UHFFFAOYSA-N
MW525.91 g/mol
LogP7.86
Rot. Bonds7

About N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide

N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide (PubChem CID 10239467) has the molecular formula C29H27Cl3N2O and a molecular weight of 525.91 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide
PubChem CID10239467
Molecular FormulaC29H27Cl3N2O
Molecular Weight525.91 g/mol
Exact Mass524.12
IUPAC NameN-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide
SMILESCC(NC(=O)C1(c2ccc(Cl)cc2Cl)CCCC1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C29H27Cl3N2O/c1-19(34-28(35)29(13-2-3-14-29)26-12-11-24(31)17-27(26)32)25(16-20-7-9-23(30)10-8-20)22-6-4-5-21(15-22)18-33/h4-12,15,17,19,25H,2-3,13-14,16H2,1H3,(H,34,35)
InChIKeyVJULSCKHAVRSSY-UHFFFAOYSA-N
XLogP7.86
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.91
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide
CID 69205441
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-hydroxy-2-methylpropanamide
CID 67609138
tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate
CID 91137010
3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile
CID 142807526
2-(3-chlorophenoxy)-N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide
CID 129391340
[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
3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile
CID 11529339
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3-cyanobenzoate
CID 67608744
1-(2-chloro-4-fluorophenyl)-N-[2-[(4-chlorophenyl)methyl]-3-(3-cyanophenyl)propyl]cyclopentane-1-carboxamide
CID 69351204
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-1-oxobutan-2-yl] 2-ethylbenzoate
CID 67606470
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate
CID 25032433

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide?
The IUPAC name of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide (CID 10239467) is N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide is CC(NC(=O)C1(c2ccc(Cl)cc2Cl)CCCC1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
What is the InChIKey of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide?
The InChIKey is VJULSCKHAVRSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl3N2O/c1-19(34-28(35)29(13-2-3-14-29)26-12-11-24(31)17-27(26)32)25(16-20-7-9-23(30)10-8-20)22-6-4-5-21(15-22)18-33/h4-12,15,17,19,25H,2-3,13-14,16H2,1H3,(H,34,35).
What are the key properties of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide?
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide has a molecular weight of 525.91 g/mol, XLogP of 7.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 10239467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).