1-[2-(4-fluorophenyl)triazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid

C16H17FN4O3 — CID 122113522

IUPAC1-[2-(4-fluorophenyl)triazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1cnn(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H17FN4O3/c1-10-2-3-11(16(23)24)9-20(10)15(22)14-8-18-21(19-14)13-6-4-12(17)5-7-13/h4-8,10-11H,2-3,9H2,1H3,(H,23,24)
InChIKeyNKSZMRUKULMMEI-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.73
Rot. Bonds3

About 1-[2-(4-fluorophenyl)triazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid

1-[2-(4-fluorophenyl)triazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122113522) has the molecular formula C16H17FN4O3 and a molecular weight of 332.34 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)triazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)triazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122113522
Molecular FormulaC16H17FN4O3
Molecular Weight332.34 g/mol
Exact Mass332.13
IUPAC Name1-[2-(4-fluorophenyl)triazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1cnn(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H17FN4O3/c1-10-2-3-11(16(23)24)9-20(10)15(22)14-8-18-21(19-14)13-6-4-12(17)5-7-13/h4-8,10-11H,2-3,9H2,1H3,(H,23,24)
InChIKeyNKSZMRUKULMMEI-UHFFFAOYSA-N
XLogP1.73
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid
CID 86729685
[2-(4-fluorophenyl)triazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 111435926
[(2S)-2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)triazol-4-yl]methanone
CID 124573478
1-(5-fluoropyridine-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083524
1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63006198
[2-(4-fluorophenyl)triazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650333
[2-(4-fluorophenyl)triazol-4-yl]-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128982591
1-(5-fluoro-2-iodobenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122113714
[2-(4-fluorophenyl)triazol-4-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111435990
1-(2,6-dimethylpyrimidine-4-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122112968
cis-(1S,3R)-3-[(2-phenyltriazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120674958
6-methyl-1-[4-(5-methylpyrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 122114234

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)triazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-fluorophenyl)triazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid (CID 122113522) is 1-[2-(4-fluorophenyl)triazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-fluorophenyl)triazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-fluorophenyl)triazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)c1cnn(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-[2-(4-fluorophenyl)triazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is NKSZMRUKULMMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O3/c1-10-2-3-11(16(23)24)9-20(10)15(22)14-8-18-21(19-14)13-6-4-12(17)5-7-13/h4-8,10-11H,2-3,9H2,1H3,(H,23,24).
What are the key properties of 1-[2-(4-fluorophenyl)triazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid?
1-[2-(4-fluorophenyl)triazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 332.34 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)triazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122113522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).