1-(3,4-difluorophenyl)-N-[2-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methyltriazole-4-carboxamide

C19H25F2N5O — CID 138002510

IUPAC1-(3,4-difluorophenyl)-N-[2-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCN2CCCC(C)(C)C2)nnn1-c1ccc(F)c(F)c1
InChIInChI=1S/C19H25F2N5O/c1-13-17(23-24-26(13)14-5-6-15(20)16(21)11-14)18(27)22-8-10-25-9-4-7-19(2,3)12-25/h5-6,11H,4,7-10,12H2,1-3H3,(H,22,27)
InChIKeyJGEPTHLWQCJIPL-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.71
Rot. Bonds5

About 1-(3,4-difluorophenyl)-N-[2-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methyltriazole-4-carboxamide

1-(3,4-difluorophenyl)-N-[2-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methyltriazole-4-carboxamide (PubChem CID 138002510) has the molecular formula C19H25F2N5O and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-[2-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-[2-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methyltriazole-4-carboxamide
PubChem CID138002510
Molecular FormulaC19H25F2N5O
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name1-(3,4-difluorophenyl)-N-[2-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCN2CCCC(C)(C)C2)nnn1-c1ccc(F)c(F)c1
InChIInChI=1S/C19H25F2N5O/c1-13-17(23-24-26(13)14-5-6-15(20)16(21)11-14)18(27)22-8-10-25-9-4-7-19(2,3)12-25/h5-6,11H,4,7-10,12H2,1-3H3,(H,22,27)
InChIKeyJGEPTHLWQCJIPL-UHFFFAOYSA-N
XLogP2.71
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-3-methylphenyl)-5-methyl-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 46858193
1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide
CID 46858088
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55657669
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
1-(3-chloro-4-methylphenyl)-N-[2-(diethylamino)ethyl]-5-methyltriazole-4-carboxamide
CID 46858143
1-(4-fluorophenyl)-5-methyl-N-[(4-methylpiperidin-4-yl)methyl]triazole-4-carboxamide
CID 167875511
1-(4-methoxyphenyl)-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide
CID 119445642
(3aS,6aR)-5-[1-(3,4-difluorophenyl)-5-methyltriazole-4-carbonyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 167868692
1-(3,4-difluorophenyl)-5-methyl-N-(2-methylbutylsulfonyl)triazole-4-carboxamide
CID 167983319
1-(3-fluoro-4-methylphenyl)-N-(4-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 7246369
5-methyl-N-(2-piperazin-1-ylethyl)-1-quinolin-6-yltriazole-4-carboxamide;dihydrochloride
CID 119445748
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide
CID 119429865

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-[2-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(3,4-difluorophenyl)-N-[2-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methyltriazole-4-carboxamide (CID 138002510) is 1-(3,4-difluorophenyl)-N-[2-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-[2-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-[2-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NCCN2CCCC(C)(C)C2)nnn1-c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-[2-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methyltriazole-4-carboxamide?
The InChIKey is JGEPTHLWQCJIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5O/c1-13-17(23-24-26(13)14-5-6-15(20)16(21)11-14)18(27)22-8-10-25-9-4-7-19(2,3)12-25/h5-6,11H,4,7-10,12H2,1-3H3,(H,22,27).
What are the key properties of 1-(3,4-difluorophenyl)-N-[2-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methyltriazole-4-carboxamide?
1-(3,4-difluorophenyl)-N-[2-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methyltriazole-4-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-[2-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 138002510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).