1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid

C20H19ClF3NO2 — CID 3609146

IUPAC1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccccc1Cl)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H19ClF3NO2/c21-16-10-4-2-8-14(16)18(25-12-6-5-11-17(25)19(26)27)13-7-1-3-9-15(13)20(22,23)24/h1-4,7-10,17-18H,5-6,11-12H2,(H,26,27)
InChIKeyBKRDEILXKWTURK-UHFFFAOYSA-N
MW397.82 g/mol
LogP5.39
Rot. Bonds4

About 1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid

1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 3609146) has the molecular formula C20H19ClF3NO2 and a molecular weight of 397.82 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID3609146
Molecular FormulaC20H19ClF3NO2
Molecular Weight397.82 g/mol
Exact Mass397.11
IUPAC Name1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccccc1Cl)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H19ClF3NO2/c21-16-10-4-2-8-14(16)18(25-12-6-5-11-17(25)19(26)27)13-7-1-3-9-15(13)20(22,23)24/h1-4,7-10,17-18H,5-6,11-12H2,(H,26,27)
InChIKeyBKRDEILXKWTURK-UHFFFAOYSA-N
XLogP5.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.82
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[bis[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3912326
1-[furan-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4281079
1-[(2,4-difluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5018574
1-[(2-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3990053
1-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3628647
1-[[2-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5162124
1-[furan-2-yl-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5178360
1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4002773
1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 5130504
1-[[2-chloro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 3968238
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4665663
1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 5018575

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (CID 3609146) is 1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1ccccc1Cl)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is BKRDEILXKWTURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO2/c21-16-10-4-2-8-14(16)18(25-12-6-5-11-17(25)19(26)27)13-7-1-3-9-15(13)20(22,23)24/h1-4,7-10,17-18H,5-6,11-12H2,(H,26,27).
What are the key properties of 1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 397.82 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3609146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).