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

C12H12ClF3N2O2 — CID 28535848

IUPAC(2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H12ClF3N2O2/c13-8-5-7(12(14,15)16)6-17-10(8)18-4-2-1-3-9(18)11(19)20/h5-6,9H,1-4H2,(H,19,20)/t9-/m0/s1
InChIKeyOYTXJSJWHDZQNG-VIFPVBQESA-N
MW308.69 g/mol
LogP3.20
Rot. Bonds2

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

(2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-2-carboxylic acid (PubChem CID 28535848) has the molecular formula C12H12ClF3N2O2 and a molecular weight of 308.69 g/mol. Its IUPAC name is (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-2-carboxylic acid
PubChem CID28535848
Molecular FormulaC12H12ClF3N2O2
Molecular Weight308.69 g/mol
Exact Mass308.05
IUPAC Name(2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H12ClF3N2O2/c13-8-5-7(12(14,15)16)6-17-10(8)18-4-2-1-3-9(18)11(19)20/h5-6,9H,1-4H2,(H,19,20)/t9-/m0/s1
InChIKeyOYTXJSJWHDZQNG-VIFPVBQESA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-2-carboxylic acid (CID 28535848) is (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-2-carboxylic acid?
The InChIKey is OYTXJSJWHDZQNG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12ClF3N2O2/c13-8-5-7(12(14,15)16)6-17-10(8)18-4-2-1-3-9(18)11(19)20/h5-6,9H,1-4H2,(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-2-carboxylic acid?
(2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-2-carboxylic acid has a molecular weight of 308.69 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 28535848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).