N-(3-cyanophenyl)-1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine-4-carboxamide

C27H35N3O — CID 172634592

IUPACN-(3-cyanophenyl)-1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine-4-carboxamide
SMILESCC(C)(C)CC(C)(C)c1ccc(N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C27H35N3O/c1-26(2,3)19-27(4,5)22-9-11-24(12-10-22)30-15-13-21(14-16-30)25(31)29-23-8-6-7-20(17-23)18-28/h6-12,17,21H,13-16,19H2,1-5H3,(H,29,31)
InChIKeyOAIUFLLQGLDGMY-UHFFFAOYSA-N
MW417.60 g/mol
LogP6.13
Rot. Bonds5

About N-(3-cyanophenyl)-1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine-4-carboxamide

N-(3-cyanophenyl)-1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine-4-carboxamide (PubChem CID 172634592) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is N-(3-cyanophenyl)-1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine-4-carboxamide
PubChem CID172634592
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC NameN-(3-cyanophenyl)-1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine-4-carboxamide
SMILESCC(C)(C)CC(C)(C)c1ccc(N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C27H35N3O/c1-26(2,3)19-27(4,5)22-9-11-24(12-10-22)30-15-13-21(14-16-30)25(31)29-23-8-6-7-20(17-23)18-28/h6-12,17,21H,13-16,19H2,1-5H3,(H,29,31)
InChIKeyOAIUFLLQGLDGMY-UHFFFAOYSA-N
XLogP6.13
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-phenyl-1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine-4-carboxamide
CID 172634540
1-N-(3-cyanophenyl)-2-N-(4-piperidin-1-ylphenyl)cyclopropane-1,2-dicarboxamide
CID 109143968
N-(3-cyanophenyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 26727729
N-(3-cyanophenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 100780352
1-[[1-(4-chloro-3-methoxyphenyl)piperidine-4-carbonyl]amino]-3-(3-cyanophenyl)thiourea
CID 155490677
N-(3-cyanophenyl)-1-(2,6-dimethoxybenzoyl)piperidine-4-carboxamide
CID 113008763
N-(3-cyanophenyl)-1-methylpiperidine-3-carboxamide
CID 110864808
1-N-(3-chloro-4-methylphenyl)-4-N-(3-cyanophenyl)cyclohexane-1,4-dicarboxamide
CID 109151001
4-N-(3-cyanophenyl)-1-N-[2-(dimethylamino)ethyl]cyclohexane-1,4-dicarboxamide
CID 109147163
4-N-(3-cyanophenyl)-1-N-(3,4-difluorophenyl)cyclohexane-1,4-dicarboxamide
CID 109151170
2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]-N-(3-cyanophenyl)acetamide
CID 113177261
3-(3-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109041774

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine-4-carboxamide (CID 172634592) is N-(3-cyanophenyl)-1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine-4-carboxamide is CC(C)(C)CC(C)(C)c1ccc(N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)cc1.
What is the InChIKey of N-(3-cyanophenyl)-1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is OAIUFLLQGLDGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O/c1-26(2,3)19-27(4,5)22-9-11-24(12-10-22)30-15-13-21(14-16-30)25(31)29-23-8-6-7-20(17-23)18-28/h6-12,17,21H,13-16,19H2,1-5H3,(H,29,31).
What are the key properties of N-(3-cyanophenyl)-1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine-4-carboxamide?
N-(3-cyanophenyl)-1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 417.60 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 172634592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).