N-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide

C23H25ClN2O — CID 69205441

IUPACN-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide
SMILESCC(NC(=O)C1(C)CCC1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C23H25ClN2O/c1-16(26-22(27)23(2)11-4-12-23)21(14-17-7-9-20(24)10-8-17)19-6-3-5-18(13-19)15-25/h3,5-10,13,16,21H,4,11-12,14H2,1-2H3,(H,26,27)/t16?,21-/m1/s1
InChIKeyQVFAJTAYWLGKRH-CAWMZFRYSA-N
MW380.92 g/mol
LogP5.23
Rot. Bonds6

About N-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide

N-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide (PubChem CID 69205441) has the molecular formula C23H25ClN2O and a molecular weight of 380.92 g/mol. Its IUPAC name is N-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide
PubChem CID69205441
Molecular FormulaC23H25ClN2O
Molecular Weight380.92 g/mol
Exact Mass380.17
IUPAC NameN-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide
SMILESCC(NC(=O)C1(C)CCC1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C23H25ClN2O/c1-16(26-22(27)23(2)11-4-12-23)21(14-17-7-9-20(24)10-8-17)19-6-3-5-18(13-19)15-25/h3,5-10,13,16,21H,4,11-12,14H2,1-2H3,(H,26,27)/t16?,21-/m1/s1
InChIKeyQVFAJTAYWLGKRH-CAWMZFRYSA-N
XLogP5.23
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.92
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide
CID 10239467
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
[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
[3-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-3-oxopropyl] 2-phenylacetate
CID 25033419
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] 5-methylpyrazine-2-carboxylate
CID 25032437
[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-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide?
The IUPAC name of N-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide (CID 69205441) is N-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide is CC(NC(=O)C1(C)CCC1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
What is the InChIKey of N-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide?
The InChIKey is QVFAJTAYWLGKRH-CAWMZFRYSA-N. The full InChI is InChI=1S/C23H25ClN2O/c1-16(26-22(27)23(2)11-4-12-23)21(14-17-7-9-20(24)10-8-17)19-6-3-5-18(13-19)15-25/h3,5-10,13,16,21H,4,11-12,14H2,1-2H3,(H,26,27)/t16?,21-/m1/s1.
What are the key properties of N-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide?
N-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide has a molecular weight of 380.92 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 69205441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).