2-(3-chlorophenyl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-methyltriazole-4-carboxamide

C22H21ClFN5O2 — CID 78875640

IUPAC2-(3-chlorophenyl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-methyltriazole-4-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)NC1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C22H21ClFN5O2/c1-14-20(27-29(26-14)17-6-4-5-15(23)13-17)21(30)25-16-9-11-28(12-10-16)22(31)18-7-2-3-8-19(18)24/h2-8,13,16H,9-12H2,1H3,(H,25,30)
InChIKeyWPXUUTGBOPSURZ-UHFFFAOYSA-N
MW441.89 g/mol
LogP3.40
Rot. Bonds4

About 2-(3-chlorophenyl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-methyltriazole-4-carboxamide

2-(3-chlorophenyl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-methyltriazole-4-carboxamide (PubChem CID 78875640) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-methyltriazole-4-carboxamide
PubChem CID78875640
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC Name2-(3-chlorophenyl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-methyltriazole-4-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)NC1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C22H21ClFN5O2/c1-14-20(27-29(26-14)17-6-4-5-15(23)13-17)21(30)25-16-9-11-28(12-10-16)22(31)18-7-2-3-8-19(18)24/h2-8,13,16H,9-12H2,1H3,(H,25,30)
InChIKeyWPXUUTGBOPSURZ-UHFFFAOYSA-N
XLogP3.40
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide
CID 4963637
2-(3-chlorophenyl)-5-methyl-N-(1-propylpiperidin-4-yl)triazole-4-carboxamide
CID 78823487
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 9488683
(2-fluorophenyl)-[4-(5-methyl-2-phenyltriazole-4-carbonyl)piperazin-1-yl]methanone
CID 30752856
4-chloro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzamide
CID 166220491
N-[1-(2-fluorobenzoyl)piperidin-4-yl]naphthalene-1-carboxamide
CID 108553997
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-2,3-dimethylquinoxaline-6-carboxamide
CID 108554387
[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride
CID 119934382
3-chloro-N-[1-(2,4-difluorobenzoyl)piperidin-4-yl]benzamide
CID 108559879
2,5-dichloro-N-[1-(2-chlorobenzoyl)piperidin-4-yl]benzamide
CID 108554581
2-amino-N-[1-(2-fluorobenzoyl)piperidin-4-yl]benzamide
CID 119944331
2-[4-[(2-fluorobenzoyl)amino]piperidine-1-carbonyl]benzoic acid
CID 113083297

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-methyltriazole-4-carboxamide (CID 78875640) is 2-(3-chlorophenyl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-methyltriazole-4-carboxamide is Cc1nn(-c2cccc(Cl)c2)nc1C(=O)NC1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-methyltriazole-4-carboxamide?
The InChIKey is WPXUUTGBOPSURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-14-20(27-29(26-14)17-6-4-5-15(23)13-17)21(30)25-16-9-11-28(12-10-16)22(31)18-7-2-3-8-19(18)24/h2-8,13,16H,9-12H2,1H3,(H,25,30).
What are the key properties of 2-(3-chlorophenyl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-methyltriazole-4-carboxamide?
2-(3-chlorophenyl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-methyltriazole-4-carboxamide has a molecular weight of 441.89 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 78875640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).