1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

C21H22F3NO2 — CID 3265249

IUPAC1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESCc1cccc(C(c2cccc(C(F)(F)F)c2)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C21H22F3NO2/c1-14-5-2-6-15(11-14)19(25-10-4-8-17(13-25)20(26)27)16-7-3-9-18(12-16)21(22,23)24/h2-3,5-7,9,11-12,17,19H,4,8,10,13H2,1H3,(H,26,27)
InChIKeyYXLQHOJEIOFBEH-UHFFFAOYSA-N
MW377.41 g/mol
LogP4.90
Rot. Bonds4

About 1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 3265249) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID3265249
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESCc1cccc(C(c2cccc(C(F)(F)F)c2)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C21H22F3NO2/c1-14-5-2-6-15(11-14)19(25-10-4-8-17(13-25)20(26)27)16-7-3-9-18(12-16)21(22,23)24/h2-3,5-7,9,11-12,17,19H,4,8,10,13H2,1H3,(H,26,27)
InChIKeyYXLQHOJEIOFBEH-UHFFFAOYSA-N
XLogP4.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (CID 3265249) is 1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is Cc1cccc(C(c2cccc(C(F)(F)F)c2)N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is YXLQHOJEIOFBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO2/c1-14-5-2-6-15(11-14)19(25-10-4-8-17(13-25)20(26)27)16-7-3-9-18(12-16)21(22,23)24/h2-3,5-7,9,11-12,17,19H,4,8,10,13H2,1H3,(H,26,27).
What are the key properties of 1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 377.41 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3265249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).