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

C13H12F3N3O2 — CID 162681791

IUPAC1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylic acid
SMILESN#Cc1ncc(N2CCC(C(=O)O)CC2)cc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)10-5-9(7-18-11(10)6-17)19-3-1-8(2-4-19)12(20)21/h5,7-8H,1-4H2,(H,20,21)
InChIKeyHPFTVEPJFQNSFX-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.27
Rot. Bonds2

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

1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 162681791) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylic acid
PubChem CID162681791
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylic acid
SMILESN#Cc1ncc(N2CCC(C(=O)O)CC2)cc1C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)10-5-9(7-18-11(10)6-17)19-3-1-8(2-4-19)12(20)21/h5,7-8H,1-4H2,(H,20,21)
InChIKeyHPFTVEPJFQNSFX-UHFFFAOYSA-N
XLogP2.27
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylic acid (CID 162681791) is 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylic acid is N#Cc1ncc(N2CCC(C(=O)O)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is HPFTVEPJFQNSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)10-5-9(7-18-11(10)6-17)19-3-1-8(2-4-19)12(20)21/h5,7-8H,1-4H2,(H,20,21).
What are the key properties of 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylic acid?
1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 299.25 g/mol, XLogP of 2.27, 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]piperidine-4-carboxylic acid is sourced from PubChem (CID 162681791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).