3-[[4-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide

C23H25N5O2 — CID 110232533

IUPAC3-[[4-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide
SMILESCc1ccc(-c2ccc(CC3(C(N)=O)CCCN(C(=O)c4ncn[nH]4)C3)cc2)cc1
InChIInChI=1S/C23H25N5O2/c1-16-3-7-18(8-4-16)19-9-5-17(6-10-19)13-23(22(24)30)11-2-12-28(14-23)21(29)20-25-15-26-27-20/h3-10,15H,2,11-14H2,1H3,(H2,24,30)(H,25,26,27)
InChIKeyINUVAPANYOPKIK-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.73
Rot. Bonds5

About 3-[[4-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide

3-[[4-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide (PubChem CID 110232533) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 3-[[4-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name3-[[4-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide
PubChem CID110232533
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name3-[[4-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide
SMILESCc1ccc(-c2ccc(CC3(C(N)=O)CCCN(C(=O)c4ncn[nH]4)C3)cc2)cc1
InChIInChI=1S/C23H25N5O2/c1-16-3-7-18(8-4-16)19-9-5-17(6-10-19)13-23(22(24)30)11-2-12-28(14-23)21(29)20-25-15-26-27-20/h3-10,15H,2,11-14H2,1H3,(H2,24,30)(H,25,26,27)
InChIKeyINUVAPANYOPKIK-UHFFFAOYSA-N
XLogP2.73
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[[4-(4-methylphenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)piperidine-3-carboxamide
CID 92558246
3-[[3-(3-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide
CID 110243966
3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide
CID 110232632
(3R)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxamide
CID 92596902
(3R)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(5-methylthiophene-3-carbonyl)piperidine-3-carboxamide
CID 92602397
1-[(4-methylphenyl)methyl]cyclopropane-1-carboxamide
CID 123851701
(3R)-N-ethyl-3-[[4-(4-methylphenyl)phenyl]methyl]-1-(pyridine-3-carbonyl)piperidine-3-carboxamide
CID 92592083
(3S)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(2R)-5-oxopyrrolidine-2-carbonyl]piperidine-3-carboxamide
CID 92596864
(3S)-3-[[4-(2-fluorophenyl)phenyl]methyl]-1-propanoylpiperidine-3-carboxamide
CID 92585108
ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25291959
1-[(4-fluorophenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232340
3-methyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63652775

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide?
The IUPAC name of 3-[[4-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide (CID 110232533) is 3-[[4-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for 3-[[4-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for 3-[[4-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide is Cc1ccc(-c2ccc(CC3(C(N)=O)CCCN(C(=O)c4ncn[nH]4)C3)cc2)cc1.
What is the InChIKey of 3-[[4-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide?
The InChIKey is INUVAPANYOPKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-16-3-7-18(8-4-16)19-9-5-17(6-10-19)13-23(22(24)30)11-2-12-28(14-23)21(29)20-25-15-26-27-20/h3-10,15H,2,11-14H2,1H3,(H2,24,30)(H,25,26,27).
What are the key properties of 3-[[4-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide?
3-[[4-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 110232533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).