1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid

C20H18Cl2F3NO2 — CID 3529850

IUPAC1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc(Cl)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H18Cl2F3NO2/c21-14-7-4-12(5-8-14)18(26-10-2-1-3-17(26)19(27)28)13-6-9-16(22)15(11-13)20(23,24)25/h4-9,11,17-18H,1-3,10H2,(H,27,28)
InChIKeyUGPUPPPCMMOJHK-UHFFFAOYSA-N
MW432.27 g/mol
LogP6.04
Rot. Bonds4

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

1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 3529850) has the molecular formula C20H18Cl2F3NO2 and a molecular weight of 432.27 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID3529850
Molecular FormulaC20H18Cl2F3NO2
Molecular Weight432.27 g/mol
Exact Mass431.07
IUPAC Name1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc(Cl)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H18Cl2F3NO2/c21-14-7-4-12(5-8-14)18(26-10-2-1-3-17(26)19(27)28)13-6-9-16(22)15(11-13)20(23,24)25/h4-9,11,17-18H,1-3,10H2,(H,27,28)
InChIKeyUGPUPPPCMMOJHK-UHFFFAOYSA-N
XLogP6.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.27
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4242773
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5035806
1-[[4-chloro-3-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
CID 4009744
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3939632
1-[[4-chloro-3-(trifluoromethyl)phenyl]-isoquinolin-6-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4529371
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5040337
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4665663
1-[1,3-benzodioxol-5-yl-(4-chlorophenyl)methyl]piperidine-2-carboxylic acid
CID 4303213
1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3631454
1-[(4-bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4692846
1-[(5-bromo-2-methoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5140001
1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3609146

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (CID 3529850) is 1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1ccc(Cl)cc1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is UGPUPPPCMMOJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F3NO2/c21-14-7-4-12(5-8-14)18(26-10-2-1-3-17(26)19(27)28)13-6-9-16(22)15(11-13)20(23,24)25/h4-9,11,17-18H,1-3,10H2,(H,27,28).
What are the key properties of 1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 432.27 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3529850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).