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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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).