4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid

C28H32F6N2O4 — CID 87122189

IUPAC4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid
SMILESC[C@@H]1CCCCN1c1ccc(C(=O)O)cc1C(F)(F)F.C[C@H]1CCCCN1c1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/2C14H16F3NO2/c2*1-9-4-2-3-7-18(9)12-6-5-10(13(19)20)8-11(12)14(15,16)17/h2*5-6,8-9H,2-4,7H2,1H3,(H,19,20)/t2*9-/m10/s1
InChIKeyIIFWJIHSFWAPFL-IGXPJQGBSA-N
MW574.56 g/mol
LogP7.56
Rot. Bonds4

About 4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid

4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid (PubChem CID 87122189) has the molecular formula C28H32F6N2O4 and a molecular weight of 574.56 g/mol. Its IUPAC name is 4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid
PubChem CID87122189
Molecular FormulaC28H32F6N2O4
Molecular Weight574.56 g/mol
Exact Mass574.23
IUPAC Name4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid
SMILESC[C@@H]1CCCCN1c1ccc(C(=O)O)cc1C(F)(F)F.C[C@H]1CCCCN1c1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/2C14H16F3NO2/c2*1-9-4-2-3-7-18(9)12-6-5-10(13(19)20)8-11(12)14(15,16)17/h2*5-6,8-9H,2-4,7H2,1H3,(H,19,20)/t2*9-/m10/s1
InChIKeyIIFWJIHSFWAPFL-IGXPJQGBSA-N
XLogP7.56
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.56
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic 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 4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid (CID 87122189) is 4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid is C[C@@H]1CCCCN1c1ccc(C(=O)O)cc1C(F)(F)F.C[C@H]1CCCCN1c1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is IIFWJIHSFWAPFL-IGXPJQGBSA-N. The full InChI is InChI=1S/2C14H16F3NO2/c2*1-9-4-2-3-7-18(9)12-6-5-10(13(19)20)8-11(12)14(15,16)17/h2*5-6,8-9H,2-4,7H2,1H3,(H,19,20)/t2*9-/m10/s1.
What are the key properties of 4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid?
4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 574.56 g/mol, XLogP of 7.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 87122189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).