1-[1-(4-fluoro-2-methylphenyl)triazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid

C17H19FN4O3 — CID 122117090

IUPAC1-[1-(4-fluoro-2-methylphenyl)triazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1cc(F)ccc1-n1cc(C(=O)N2CC(C)CC(C(=O)O)C2)nn1
InChIInChI=1S/C17H19FN4O3/c1-10-5-12(17(24)25)8-21(7-10)16(23)14-9-22(20-19-14)15-4-3-13(18)6-11(15)2/h3-4,6,9-10,12H,5,7-8H2,1-2H3,(H,24,25)
InChIKeyLFFFMIYKVYINBN-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.90
Rot. Bonds3

About 1-[1-(4-fluoro-2-methylphenyl)triazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid

1-[1-(4-fluoro-2-methylphenyl)triazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122117090) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is 1-[1-(4-fluoro-2-methylphenyl)triazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-fluoro-2-methylphenyl)triazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122117090
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name1-[1-(4-fluoro-2-methylphenyl)triazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1cc(F)ccc1-n1cc(C(=O)N2CC(C)CC(C(=O)O)C2)nn1
InChIInChI=1S/C17H19FN4O3/c1-10-5-12(17(24)25)8-21(7-10)16(23)14-9-22(20-19-14)15-4-3-13(18)6-11(15)2/h3-4,6,9-10,12H,5,7-8H2,1-2H3,(H,24,25)
InChIKeyLFFFMIYKVYINBN-UHFFFAOYSA-N
XLogP1.90
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-1-[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122118632
1-(5-fluoro-2-iodobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118403
[1-(4-fluoro-2-methylphenyl)triazol-4-yl]-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 126773291
1-(3-fluoro-5-methylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118872
1-[1-(2-fluorophenyl)pyrazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122118645
1-[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122117353
1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119652
1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496
1-[[1-(2,4-dimethylphenyl)pyrazol-4-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102926
1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118292
1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119554
1-[2-(2,5-difluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122118895

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluoro-2-methylphenyl)triazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(4-fluoro-2-methylphenyl)triazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid (CID 122117090) is 1-[1-(4-fluoro-2-methylphenyl)triazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(4-fluoro-2-methylphenyl)triazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(4-fluoro-2-methylphenyl)triazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid is Cc1cc(F)ccc1-n1cc(C(=O)N2CC(C)CC(C(=O)O)C2)nn1.
What is the InChIKey of 1-[1-(4-fluoro-2-methylphenyl)triazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is LFFFMIYKVYINBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-10-5-12(17(24)25)8-21(7-10)16(23)14-9-22(20-19-14)15-4-3-13(18)6-11(15)2/h3-4,6,9-10,12H,5,7-8H2,1-2H3,(H,24,25).
What are the key properties of 1-[1-(4-fluoro-2-methylphenyl)triazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid?
1-[1-(4-fluoro-2-methylphenyl)triazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 346.36 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluoro-2-methylphenyl)triazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122117090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).