1-[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid

C18H21FN4O3 — CID 122117353

IUPAC1-[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CC(C)CC(C(=O)O)C2)nnn1Cc1ccc(F)cc1
InChIInChI=1S/C18H21FN4O3/c1-11-7-14(18(25)26)10-22(8-11)17(24)16-12(2)23(21-20-16)9-13-3-5-15(19)6-4-13/h3-6,11,14H,7-10H2,1-2H3,(H,25,26)
InChIKeyJUAYETWJMHLVLA-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.96
Rot. Bonds4

About 1-[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid

1-[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122117353) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122117353
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name1-[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CC(C)CC(C(=O)O)C2)nnn1Cc1ccc(F)cc1
InChIInChI=1S/C18H21FN4O3/c1-11-7-14(18(25)26)10-22(8-11)17(24)16-12(2)23(21-20-16)9-13-3-5-15(19)6-4-13/h3-6,11,14H,7-10H2,1-2H3,(H,25,26)
InChIKeyJUAYETWJMHLVLA-UHFFFAOYSA-N
XLogP1.96
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
(1-benzyl-5-chlorotriazol-4-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 97458753
1-[2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119547
1-(1-benzyl-5-methylpyrazole-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118733
(3R)-1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125149150
1-[2-(4-fluorophenyl)butanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122117274
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
1-[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119754
1-[1-(4-fluoro-2-methylphenyl)triazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122117090
5-methyl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 122117858
1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118292
1-(3-fluoro-5-methylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118872

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid (CID 122117353) is 1-[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid is Cc1c(C(=O)N2CC(C)CC(C(=O)O)C2)nnn1Cc1ccc(F)cc1.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is JUAYETWJMHLVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-11-7-14(18(25)26)10-22(8-11)17(24)16-12(2)23(21-20-16)9-13-3-5-15(19)6-4-13/h3-6,11,14H,7-10H2,1-2H3,(H,25,26).
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid?
1-[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 360.39 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122117353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).