3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid

C20H17F3N4O3 — CID 137358595

IUPAC3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
SMILESO=C(O)c1ccn2c(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)nnc2c1
InChIInChI=1S/C20H17F3N4O3/c21-20(22,23)15-4-2-1-3-14(15)12-5-8-26(9-6-12)18(28)17-25-24-16-11-13(19(29)30)7-10-27(16)17/h1-4,7,10-12H,5-6,8-9H2,(H,29,30)
InChIKeyDYUSESSSPMLPDK-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.47
Rot. Bonds3

About 3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid

3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid (PubChem CID 137358595) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
PubChem CID137358595
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
SMILESO=C(O)c1ccn2c(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)nnc2c1
InChIInChI=1S/C20H17F3N4O3/c21-20(22,23)15-4-2-1-3-14(15)12-5-8-26(9-6-12)18(28)17-25-24-16-11-13(19(29)30)7-10-27(16)17/h1-4,7,10-12H,5-6,8-9H2,(H,29,30)
InChIKeyDYUSESSSPMLPDK-UHFFFAOYSA-N
XLogP3.47
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?
The IUPAC name of 3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid (CID 137358595) is 3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid.
What is the SMILES notation for 3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?
The canonical SMILES for 3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid is O=C(O)c1ccn2c(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)nnc2c1.
What is the InChIKey of 3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?
The InChIKey is DYUSESSSPMLPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c21-20(22,23)15-4-2-1-3-14(15)12-5-8-26(9-6-12)18(28)17-25-24-16-11-13(19(29)30)7-10-27(16)17/h1-4,7,10-12H,5-6,8-9H2,(H,29,30).
What are the key properties of 3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?
3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid has a molecular weight of 418.38 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid is sourced from PubChem (CID 137358595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).