1-N-(3-methylphenyl)-3-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-1,3-dicarboxamide

C25H29N7O3 — CID 55835452

IUPAC1-N-(3-methylphenyl)-3-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-1,3-dicarboxamide
SMILESCc1cccc(NC(=O)N2CCCC(C(=O)Nc3ccc(NC(=O)C(C)n4cncn4)cc3)C2)c1
InChIInChI=1S/C25H29N7O3/c1-17-5-3-7-22(13-17)30-25(35)31-12-4-6-19(14-31)24(34)29-21-10-8-20(9-11-21)28-23(33)18(2)32-16-26-15-27-32/h3,5,7-11,13,15-16,18-19H,4,6,12,14H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)
InChIKeyYPBITAJFALCNEP-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.67
Rot. Bonds6

About 1-N-(3-methylphenyl)-3-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-1,3-dicarboxamide

1-N-(3-methylphenyl)-3-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-1,3-dicarboxamide (PubChem CID 55835452) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-N-(3-methylphenyl)-3-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(3-methylphenyl)-3-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-1,3-dicarboxamide
PubChem CID55835452
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name1-N-(3-methylphenyl)-3-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-1,3-dicarboxamide
SMILESCc1cccc(NC(=O)N2CCCC(C(=O)Nc3ccc(NC(=O)C(C)n4cncn4)cc3)C2)c1
InChIInChI=1S/C25H29N7O3/c1-17-5-3-7-22(13-17)30-25(35)31-12-4-6-19(14-31)24(34)29-21-10-8-20(9-11-21)28-23(33)18(2)32-16-26-15-27-32/h3,5,7-11,13,15-16,18-19H,4,6,12,14H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)
InChIKeyYPBITAJFALCNEP-UHFFFAOYSA-N
XLogP3.67
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(3-acetamidophenyl)-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 55817615
1-[2-(4-fluorophenyl)acetyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-3-carboxamide
CID 55761044
(3S)-1-acetyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 9039260
3-N-[4-(difluoromethoxy)phenyl]-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 55817620
3-N-methyl-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 47323838
(3S)-1-N,1-N-dimethyl-3-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 94161105
(3S)-3-N-(4-methylphenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9071786
(3R)-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 51458679
1-[(E)-3-phenylprop-2-enoyl]-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-4-carboxamide
CID 43064665
1-N,4-N-bis(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 3222755
3-N-[2-(methylamino)ethyl]-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide;hydrochloride
CID 119501337
N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclohex-3-ene-1-carboxamide
CID 43064378

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-methylphenyl)-3-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-1,3-dicarboxamide?
The IUPAC name of 1-N-(3-methylphenyl)-3-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-1,3-dicarboxamide (CID 55835452) is 1-N-(3-methylphenyl)-3-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(3-methylphenyl)-3-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-1,3-dicarboxamide?
The canonical SMILES for 1-N-(3-methylphenyl)-3-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-1,3-dicarboxamide is Cc1cccc(NC(=O)N2CCCC(C(=O)Nc3ccc(NC(=O)C(C)n4cncn4)cc3)C2)c1.
What is the InChIKey of 1-N-(3-methylphenyl)-3-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-1,3-dicarboxamide?
The InChIKey is YPBITAJFALCNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-17-5-3-7-22(13-17)30-25(35)31-12-4-6-19(14-31)24(34)29-21-10-8-20(9-11-21)28-23(33)18(2)32-16-26-15-27-32/h3,5,7-11,13,15-16,18-19H,4,6,12,14H2,1-2H3,(H,28,33)(H,29,34)(H,30,35).
What are the key properties of 1-N-(3-methylphenyl)-3-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-1,3-dicarboxamide?
1-N-(3-methylphenyl)-3-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-1,3-dicarboxamide has a molecular weight of 475.55 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-methylphenyl)-3-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]piperidine-1,3-dicarboxamide is sourced from PubChem (CID 55835452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).