1-[(2,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

C20H18F5NO2 — CID 3396260

IUPAC1-[(2,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2cccc(C(F)(F)F)c2)c2ccc(F)cc2F)C1
InChIInChI=1S/C20H18F5NO2/c21-15-6-7-16(17(22)10-15)18(26-8-2-4-13(11-26)19(27)28)12-3-1-5-14(9-12)20(23,24)25/h1,3,5-7,9-10,13,18H,2,4,8,11H2,(H,27,28)
InChIKeyRGJIFVASBGMHPJ-UHFFFAOYSA-N
MW399.36 g/mol
LogP4.87
Rot. Bonds4

About 1-[(2,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

1-[(2,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 3396260) has the molecular formula C20H18F5NO2 and a molecular weight of 399.36 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID3396260
Molecular FormulaC20H18F5NO2
Molecular Weight399.36 g/mol
Exact Mass399.13
IUPAC Name1-[(2,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2cccc(C(F)(F)F)c2)c2ccc(F)cc2F)C1
InChIInChI=1S/C20H18F5NO2/c21-15-6-7-16(17(22)10-15)18(26-8-2-4-13(11-26)19(27)28)12-3-1-5-14(9-12)20(23,24)25/h1,3,5-7,9-10,13,18H,2,4,8,11H2,(H,27,28)
InChIKeyRGJIFVASBGMHPJ-UHFFFAOYSA-N
XLogP4.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Skf 89976
CID 92409
(3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid
CID 6604015
1-(4,4-Diphenylbut-3-en-1-yl)piperidine-3-carboxylic acid hydrochloride
CID 6917797
(R)-1-(4,4-Diphenyl-but-3-enyl)-piperidine-3-carboxylic acid
CID 9797818
2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 24964342
4-Methyl-2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25269062
2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201219
(R,E)-1-(4-(2-fluorophenyl)-4-o-tolylbut-3-enyl)piperidine-3-carboxylic acid
CID 50941729
(3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-(2-fluorophenyl)but-3-enyl]piperidine-3-carboxylic acid
CID 53318587
(3R)-1-[(E)-4-(4-fluoro-2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]but-3-enyl]piperidine-3-carboxylic acid
CID 53318588
(3R)-1-[(E)-4-(2-fluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53318650
(3R)-1-[(E)-4-(2,6-difluorophenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53318700

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (CID 3396260) is 1-[(2,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2cccc(C(F)(F)F)c2)c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[(2,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is RGJIFVASBGMHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5NO2/c21-15-6-7-16(17(22)10-15)18(26-8-2-4-13(11-26)19(27)28)12-3-1-5-14(9-12)20(23,24)25/h1,3,5-7,9-10,13,18H,2,4,8,11H2,(H,27,28).
What are the key properties of 1-[(2,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
1-[(2,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 399.36 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3396260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).