1-[(3-fluorophenyl)methyl]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)triazole-4-carboxamide;hydrochloride

C18H22ClFN8O — CID 120643638

IUPAC1-[(3-fluorophenyl)methyl]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)triazole-4-carboxamide;hydrochloride
SMILESCl.Cn1nc(C2CCNCC2)nc1NC(=O)c1cn(Cc2cccc(F)c2)nn1
InChIInChI=1S/C18H21FN8O.ClH/c1-26-18(21-16(24-26)13-5-7-20-8-6-13)22-17(28)15-11-27(25-23-15)10-12-3-2-4-14(19)9-12;/h2-4,9,11,13,20H,5-8,10H2,1H3,(H,21,22,24,28);1H
InChIKeyJTWLFHMJUJGUKW-UHFFFAOYSA-N
MW420.88 g/mol
LogP1.74
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)triazole-4-carboxamide;hydrochloride

1-[(3-fluorophenyl)methyl]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)triazole-4-carboxamide;hydrochloride (PubChem CID 120643638) has the molecular formula C18H22ClFN8O and a molecular weight of 420.88 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)triazole-4-carboxamide;hydrochloride
PubChem CID120643638
Molecular FormulaC18H22ClFN8O
Molecular Weight420.88 g/mol
Exact Mass420.16
IUPAC Name1-[(3-fluorophenyl)methyl]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)triazole-4-carboxamide;hydrochloride
SMILESCl.Cn1nc(C2CCNCC2)nc1NC(=O)c1cn(Cc2cccc(F)c2)nn1
InChIInChI=1S/C18H21FN8O.ClH/c1-26-18(21-16(24-26)13-5-7-20-8-6-13)22-17(28)15-11-27(25-23-15)10-12-3-2-4-14(19)9-12;/h2-4,9,11,13,20H,5-8,10H2,1H3,(H,21,22,24,28);1H
InChIKeyJTWLFHMJUJGUKW-UHFFFAOYSA-N
XLogP1.74
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 120643857
2,3-difluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643936
3-chloro-4-fluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643990
1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide
CID 119392183
3-(methoxymethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643387
2-(3-ethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride
CID 120643521
1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride
CID 120944677
1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride
CID 120601585
4-(3-fluorophenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride
CID 120645023
1-(4-fluorophenyl)-5-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)pyrazole-3-carboxamide
CID 120643324
1-benzyl-5-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)pyrazole-4-carboxamide;hydrochloride
CID 120644407
3-chloro-5-fluoro-2-hydroxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120641658

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)triazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)triazole-4-carboxamide;hydrochloride (CID 120643638) is 1-[(3-fluorophenyl)methyl]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)triazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)triazole-4-carboxamide;hydrochloride is Cl.Cn1nc(C2CCNCC2)nc1NC(=O)c1cn(Cc2cccc(F)c2)nn1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)triazole-4-carboxamide;hydrochloride?
The InChIKey is JTWLFHMJUJGUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN8O.ClH/c1-26-18(21-16(24-26)13-5-7-20-8-6-13)22-17(28)15-11-27(25-23-15)10-12-3-2-4-14(19)9-12;/h2-4,9,11,13,20H,5-8,10H2,1H3,(H,21,22,24,28);1H.
What are the key properties of 1-[(3-fluorophenyl)methyl]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)triazole-4-carboxamide;hydrochloride?
1-[(3-fluorophenyl)methyl]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)triazole-4-carboxamide;hydrochloride has a molecular weight of 420.88 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 120643638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).