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

C26H31N5O2 — CID 110243966

IUPAC3-[[3-(3-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide
SMILESCc1cccc(-c2cccc(CC3(C(=O)NC(C)C)CCCN(C(=O)c4ncn[nH]4)C3)c2)c1
InChIInChI=1S/C26H31N5O2/c1-18(2)29-25(33)26(11-6-12-31(16-26)24(32)23-27-17-28-30-23)15-20-8-5-10-22(14-20)21-9-4-7-19(3)13-21/h4-5,7-10,13-14,17-18H,6,11-12,15-16H2,1-3H3,(H,29,33)(H,27,28,30)
InChIKeyYWXDEXSCOQBWPT-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.77
Rot. Bonds6

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

3-[[3-(3-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide (PubChem CID 110243966) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-[[3-(3-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name3-[[3-(3-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide
PubChem CID110243966
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name3-[[3-(3-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide
SMILESCc1cccc(-c2cccc(CC3(C(=O)NC(C)C)CCCN(C(=O)c4ncn[nH]4)C3)c2)c1
InChIInChI=1S/C26H31N5O2/c1-18(2)29-25(33)26(11-6-12-31(16-26)24(32)23-27-17-28-30-23)15-20-8-5-10-22(14-20)21-9-4-7-19(3)13-21/h4-5,7-10,13-14,17-18H,6,11-12,15-16H2,1-3H3,(H,29,33)(H,27,28,30)
InChIKeyYWXDEXSCOQBWPT-UHFFFAOYSA-N
XLogP3.77
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide
CID 110232533
(3S)-1-benzoyl-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579643
(3R)-N-propan-2-yl-1-(pyrazine-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579676
3-[[3-(4-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide
CID 110229728
N-propan-2-yl-1-(1H-pyrazole-5-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110229653
(3R)-1-(cyclopropanecarbonyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579562
(3S)-1-(cyclopropanecarbonyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579563
1-(2-methoxyacetyl)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 110243852
(3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579617
(3S)-1-(4-aminobenzoyl)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92579902
(3S)-3-[(3-phenylphenyl)methyl]-N-propan-2-yl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 92579934
(3S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-N-propan-2-yl-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579898

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide?
The IUPAC name of 3-[[3-(3-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide (CID 110243966) is 3-[[3-(3-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for 3-[[3-(3-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for 3-[[3-(3-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide is Cc1cccc(-c2cccc(CC3(C(=O)NC(C)C)CCCN(C(=O)c4ncn[nH]4)C3)c2)c1.
What is the InChIKey of 3-[[3-(3-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide?
The InChIKey is YWXDEXSCOQBWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-18(2)29-25(33)26(11-6-12-31(16-26)24(32)23-27-17-28-30-23)15-20-8-5-10-22(14-20)21-9-4-7-19(3)13-21/h4-5,7-10,13-14,17-18H,6,11-12,15-16H2,1-3H3,(H,29,33)(H,27,28,30).
What are the key properties of 3-[[3-(3-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide?
3-[[3-(3-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 110243966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).