1-[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxylic acid

C16H15F3N4O3 — CID 119349202

IUPAC1-[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cn(-c3cccc(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C16H15F3N4O3/c17-16(18,19)11-2-1-3-12(8-11)23-9-13(20-21-23)14(24)22-6-4-10(5-7-22)15(25)26/h1-3,8-10H,4-7H2,(H,25,26)
InChIKeySTLDSTMKEREJNG-UHFFFAOYSA-N
MW368.32 g/mol
LogP2.22
Rot. Bonds3

About 1-[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxylic acid

1-[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxylic acid (PubChem CID 119349202) has the molecular formula C16H15F3N4O3 and a molecular weight of 368.32 g/mol. Its IUPAC name is 1-[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxylic acid
PubChem CID119349202
Molecular FormulaC16H15F3N4O3
Molecular Weight368.32 g/mol
Exact Mass368.11
IUPAC Name1-[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cn(-c3cccc(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C16H15F3N4O3/c17-16(18,19)11-2-1-3-12(8-11)23-9-13(20-21-23)14(24)22-6-4-10(5-7-22)15(25)26/h1-3,8-10H,4-7H2,(H,25,26)
InChIKeySTLDSTMKEREJNG-UHFFFAOYSA-N
XLogP2.22
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxylic acid (CID 119349202) is 1-[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)c2cn(-c3cccc(C(F)(F)F)c3)nn2)CC1.
What is the InChIKey of 1-[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is STLDSTMKEREJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O3/c17-16(18,19)11-2-1-3-12(8-11)23-9-13(20-21-23)14(24)22-6-4-10(5-7-22)15(25)26/h1-3,8-10H,4-7H2,(H,25,26).
What are the key properties of 1-[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxylic acid?
1-[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 368.32 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119349202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).