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

C20H17Cl3F3NO2 — CID 4021045

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(Cl)c(C(F)(F)F)c2)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H17Cl3F3NO2/c21-13-2-3-14(17(23)10-13)18(27-7-5-11(6-8-27)19(28)29)12-1-4-16(22)15(9-12)20(24,25)26/h1-4,9-11,18H,5-8H2,(H,28,29)
InChIKeyDBLBPJGTXCMYIM-UHFFFAOYSA-N
MW466.71 g/mol
LogP6.55
Rot. Bonds4

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

1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4021045) has the molecular formula C20H17Cl3F3NO2 and a molecular weight of 466.71 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4021045
Molecular FormulaC20H17Cl3F3NO2
Molecular Weight466.71 g/mol
Exact Mass465.03
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2ccc(Cl)c(C(F)(F)F)c2)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H17Cl3F3NO2/c21-13-2-3-14(17(23)10-13)18(27-7-5-11(6-8-27)19(28)29)12-1-4-16(22)15(9-12)20(24,25)26/h1-4,9-11,18H,5-8H2,(H,28,29)
InChIKeyDBLBPJGTXCMYIM-UHFFFAOYSA-N
XLogP6.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid (CID 4021045) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2ccc(Cl)c(C(F)(F)F)c2)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is DBLBPJGTXCMYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3F3NO2/c21-13-2-3-14(17(23)10-13)18(27-7-5-11(6-8-27)19(28)29)12-1-4-16(22)15(9-12)20(24,25)26/h1-4,9-11,18H,5-8H2,(H,28,29).
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid?
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 466.71 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4021045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).