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

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Related Compounds

4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-phenylbenzoic acid
CID 87394973
3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)benzoic acid
CID 58443344
4-(2-chlorophenyl)-3-(methoxymethyl)benzoic acid;4-(2-fluorophenyl)-3-(methoxymethyl)benzoic acid;3-(methoxymethyl)-4-(2-methylpyrrolidin-1-yl)benzoic acid;3-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]benzoic acid;4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 173011452
[3-fluoro-4-[(2S)-2-methylpiperidin-1-yl]phenyl]-phenylmethanone
CID 702752
2-[1-(2-ethylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine
CID 89191328
3-bromo-4-(2-methylpiperidin-1-yl)benzamide
CID 169336360
(E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenoxy]ethanimine
CID 143784340
2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid
CID 107935752
N-[2-(2-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 23149642
methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 115538322
4-(3,3-difluoropiperidin-1-yl)-3-nitrobenzoic acid;4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid
CID 87433394
4-[(2S)-2-methylpiperidin-1-yl]-2-(trifluoromethyl)aniline
CID 30048695

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).