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

C41H42F6N2O6 — CID 87394973

IUPAC4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-phenylbenzoic acid
SMILESC[C@@H]1CCCCN1c1ccc(C(=O)O)cc1C(F)(F)F.C[C@H]1CCCCN1c1ccc(C(=O)O)cc1C(F)(F)F.O=C(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C14H16F3NO2.C13H10O2/c2*1-9-4-2-3-7-18(9)12-6-5-10(13(19)20)8-11(12)14(15,16)17;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h2*5-6,8-9H,2-4,7H2,1H3,(H,19,20);1-9H,(H,14,15)/t2*9-;/m10./s1
InChIKeyBWJMTOQKABILMA-LSNJKTGPSA-N
MW772.78 g/mol
LogP10.62
Rot. Bonds6

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

4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-phenylbenzoic acid (PubChem CID 87394973) has the molecular formula C41H42F6N2O6 and a molecular weight of 772.78 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;4-phenylbenzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-phenylbenzoic acid
PubChem CID87394973
Molecular FormulaC41H42F6N2O6
Molecular Weight772.78 g/mol
Exact Mass772.29
IUPAC Name4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-phenylbenzoic acid
SMILESC[C@@H]1CCCCN1c1ccc(C(=O)O)cc1C(F)(F)F.C[C@H]1CCCCN1c1ccc(C(=O)O)cc1C(F)(F)F.O=C(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C14H16F3NO2.C13H10O2/c2*1-9-4-2-3-7-18(9)12-6-5-10(13(19)20)8-11(12)14(15,16)17;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h2*5-6,8-9H,2-4,7H2,1H3,(H,19,20);1-9H,(H,14,15)/t2*9-;/m10./s1
InChIKeyBWJMTOQKABILMA-LSNJKTGPSA-N
XLogP10.62
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.78
LogP ≤ 510.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
CID 87122189
[3-fluoro-4-[(2S)-2-methylpiperidin-1-yl]phenyl]-phenylmethanone
CID 702752
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
2-[1-(2-ethylphenyl)ethenylimino]-2-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethanamine
CID 89191328
4-methyl-2-[3-(2-methylpiperidin-1-yl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoic acid
CID 174629347
3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)benzoic acid
CID 58443344
2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylic acid
CID 141344444
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
[(2S)-2-methylpyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 174598087
2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid
CID 107935752
2-methyl-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 79371880

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;4-phenylbenzoic 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;4-phenylbenzoic acid (CID 87394973) is 4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-phenylbenzoic 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;4-phenylbenzoic 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;4-phenylbenzoic acid is C[C@@H]1CCCCN1c1ccc(C(=O)O)cc1C(F)(F)F.C[C@H]1CCCCN1c1ccc(C(=O)O)cc1C(F)(F)F.O=C(O)c1ccc(-c2ccccc2)cc1.
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;4-phenylbenzoic acid?
The InChIKey is BWJMTOQKABILMA-LSNJKTGPSA-N. The full InChI is InChI=1S/2C14H16F3NO2.C13H10O2/c2*1-9-4-2-3-7-18(9)12-6-5-10(13(19)20)8-11(12)14(15,16)17;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h2*5-6,8-9H,2-4,7H2,1H3,(H,19,20);1-9H,(H,14,15)/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-phenylbenzoic acid?
4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-phenylbenzoic acid has a molecular weight of 772.78 g/mol, XLogP of 10.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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;4-phenylbenzoic acid is sourced from PubChem (CID 87394973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).