N-benzyl-5-methyl-N-(4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide

C23H27N5O — CID 166228127

IUPACN-benzyl-5-methyl-N-(4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
SMILESCc1ccc(N(Cc2ccccc2)C(=O)c2nnn(C3CCNCC3)c2C)cc1
InChIInChI=1S/C23H27N5O/c1-17-8-10-20(11-9-17)27(16-19-6-4-3-5-7-19)23(29)22-18(2)28(26-25-22)21-12-14-24-15-13-21/h3-11,21,24H,12-16H2,1-2H3
InChIKeyBBIFYDXFNIVPAV-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.67
Rot. Bonds5

About N-benzyl-5-methyl-N-(4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide

N-benzyl-5-methyl-N-(4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 166228127) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is N-benzyl-5-methyl-N-(4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-methyl-N-(4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID166228127
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC NameN-benzyl-5-methyl-N-(4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
SMILESCc1ccc(N(Cc2ccccc2)C(=O)c2nnn(C3CCNCC3)c2C)cc1
InChIInChI=1S/C23H27N5O/c1-17-8-10-20(11-9-17)27(16-19-6-4-3-5-7-19)23(29)22-18(2)28(26-25-22)21-12-14-24-15-13-21/h3-11,21,24H,12-16H2,1-2H3
InChIKeyBBIFYDXFNIVPAV-UHFFFAOYSA-N
XLogP3.67
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-methyl-N-(4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of N-benzyl-5-methyl-N-(4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide (CID 166228127) is N-benzyl-5-methyl-N-(4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-benzyl-5-methyl-N-(4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-benzyl-5-methyl-N-(4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide is Cc1ccc(N(Cc2ccccc2)C(=O)c2nnn(C3CCNCC3)c2C)cc1.
What is the InChIKey of N-benzyl-5-methyl-N-(4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is BBIFYDXFNIVPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-17-8-10-20(11-9-17)27(16-19-6-4-3-5-7-19)23(29)22-18(2)28(26-25-22)21-12-14-24-15-13-21/h3-11,21,24H,12-16H2,1-2H3.
What are the key properties of N-benzyl-5-methyl-N-(4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide?
N-benzyl-5-methyl-N-(4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-methyl-N-(4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 166228127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).