1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-fluoropiperidine-4-carboxylic acid

C13H11F4N3O2 — CID 162681857

IUPAC1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-fluoropiperidine-4-carboxylic acid
SMILESN#Cc1ncc(N2CCC(F)(C(=O)O)CC2)cc1C(F)(F)F
InChIInChI=1S/C13H11F4N3O2/c14-12(11(21)22)1-3-20(4-2-12)8-5-9(13(15,16)17)10(6-18)19-7-8/h5,7H,1-4H2,(H,21,22)
InChIKeyVTXUGVUQOXAQDQ-UHFFFAOYSA-N
MW317.24 g/mol
LogP2.37
Rot. Bonds2

About 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-fluoropiperidine-4-carboxylic acid

1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-fluoropiperidine-4-carboxylic acid (PubChem CID 162681857) has the molecular formula C13H11F4N3O2 and a molecular weight of 317.24 g/mol. Its IUPAC name is 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-fluoropiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-fluoropiperidine-4-carboxylic acid
PubChem CID162681857
Molecular FormulaC13H11F4N3O2
Molecular Weight317.24 g/mol
Exact Mass317.08
IUPAC Name1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-fluoropiperidine-4-carboxylic acid
SMILESN#Cc1ncc(N2CCC(F)(C(=O)O)CC2)cc1C(F)(F)F
InChIInChI=1S/C13H11F4N3O2/c14-12(11(21)22)1-3-20(4-2-12)8-5-9(13(15,16)17)10(6-18)19-7-8/h5,7H,1-4H2,(H,21,22)
InChIKeyVTXUGVUQOXAQDQ-UHFFFAOYSA-N
XLogP2.37
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-fluoropiperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-fluoropiperidine-4-carboxylic acid?
The IUPAC name of 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-fluoropiperidine-4-carboxylic acid (CID 162681857) is 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-fluoropiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-fluoropiperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-fluoropiperidine-4-carboxylic acid is N#Cc1ncc(N2CCC(F)(C(=O)O)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-fluoropiperidine-4-carboxylic acid?
The InChIKey is VTXUGVUQOXAQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3O2/c14-12(11(21)22)1-3-20(4-2-12)8-5-9(13(15,16)17)10(6-18)19-7-8/h5,7H,1-4H2,(H,21,22).
What are the key properties of 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-fluoropiperidine-4-carboxylic acid?
1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-fluoropiperidine-4-carboxylic acid has a molecular weight of 317.24 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-4-fluoropiperidine-4-carboxylic acid is sourced from PubChem (CID 162681857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).