1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid

C12H12ClF3N2O2 — CID 19624587

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C12H12ClF3N2O2/c13-9-4-8(12(14,15)16)5-17-10(9)18-3-1-2-7(6-18)11(19)20/h4-5,7H,1-3,6H2,(H,19,20)
InChIKeyFMUGSQNBMMNPKK-UHFFFAOYSA-N
MW308.69 g/mol
LogP3.05
Rot. Bonds2

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid (PubChem CID 19624587) has the molecular formula C12H12ClF3N2O2 and a molecular weight of 308.69 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid
PubChem CID19624587
Molecular FormulaC12H12ClF3N2O2
Molecular Weight308.69 g/mol
Exact Mass308.05
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C12H12ClF3N2O2/c13-9-4-8(12(14,15)16)5-17-10(9)18-3-1-2-7(6-18)11(19)20/h4-5,7H,1-3,6H2,(H,19,20)
InChIKeyFMUGSQNBMMNPKK-UHFFFAOYSA-N
XLogP3.05
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid (CID 19624587) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid?
The InChIKey is FMUGSQNBMMNPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O2/c13-9-4-8(12(14,15)16)5-17-10(9)18-3-1-2-7(6-18)11(19)20/h4-5,7H,1-3,6H2,(H,19,20).
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid has a molecular weight of 308.69 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 19624587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).