1-[(2-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide

C22H25ClN6O — CID 42515324

IUPAC1-[(2-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
SMILESCN1CCC(N(Cc2ccncc2)C(=O)c2cn(Cc3ccccc3Cl)nn2)CC1
InChIInChI=1S/C22H25ClN6O/c1-27-12-8-19(9-13-27)29(14-17-6-10-24-11-7-17)22(30)21-16-28(26-25-21)15-18-4-2-3-5-20(18)23/h2-7,10-11,16,19H,8-9,12-15H2,1H3
InChIKeyBBHTUDXLPVGXQX-UHFFFAOYSA-N
MW424.94 g/mol
LogP3.11
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide (PubChem CID 42515324) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
PubChem CID42515324
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC Name1-[(2-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
SMILESCN1CCC(N(Cc2ccncc2)C(=O)c2cn(Cc3ccccc3Cl)nn2)CC1
InChIInChI=1S/C22H25ClN6O/c1-27-12-8-19(9-13-27)29(14-17-6-10-24-11-7-17)22(30)21-16-28(26-25-21)15-18-4-2-3-5-20(18)23/h2-7,10-11,16,19H,8-9,12-15H2,1H3
InChIKeyBBHTUDXLPVGXQX-UHFFFAOYSA-N
XLogP3.11
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-chlorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yltriazole-4-carboxamide
CID 42528995
N,1-bis[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 42594376
5-chloro-2-hydroxy-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 56903356
N-cyclohexyl-N-prop-2-ynyl-1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 25446260
N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 72855778
N-[2-[(2R)-1-[1-[(2-chlorophenyl)methyl]triazole-4-carbonyl]piperidin-2-yl]ethyl]acetamide
CID 42191599
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(2R)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
CID 42394571
N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-5-(tetrazol-1-yl)-1H-pyrazole-4-carboxamide
CID 56902109
1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
CID 43564382
N-[[4-(aminomethyl)phenyl]methyl]-N-(1-methylpiperidin-4-yl)-2-pyridin-4-ylacetamide
CID 174663762
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone
CID 25279493
N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-3-(tetrazol-1-yl)propanamide
CID 70763922

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide (CID 42515324) is 1-[(2-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide is CN1CCC(N(Cc2ccncc2)C(=O)c2cn(Cc3ccccc3Cl)nn2)CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The InChIKey is BBHTUDXLPVGXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O/c1-27-12-8-19(9-13-27)29(14-17-6-10-24-11-7-17)22(30)21-16-28(26-25-21)15-18-4-2-3-5-20(18)23/h2-7,10-11,16,19H,8-9,12-15H2,1H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide has a molecular weight of 424.94 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 42515324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).