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

C20H18Cl2F3NO2 — CID 3944484

IUPAC1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2cccc(C(F)(F)F)c2)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H18Cl2F3NO2/c21-15-4-5-16(17(22)11-15)18(26-8-6-12(7-9-26)19(27)28)13-2-1-3-14(10-13)20(23,24)25/h1-5,10-12,18H,6-9H2,(H,27,28)
InChIKeySMACKKSRSSEFLQ-UHFFFAOYSA-N
MW432.27 g/mol
LogP5.90
Rot. Bonds4

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

1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 3944484) has the molecular formula C20H18Cl2F3NO2 and a molecular weight of 432.27 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID3944484
Molecular FormulaC20H18Cl2F3NO2
Molecular Weight432.27 g/mol
Exact Mass431.07
IUPAC Name1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2cccc(C(F)(F)F)c2)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H18Cl2F3NO2/c21-15-4-5-16(17(22)11-15)18(26-8-6-12(7-9-26)19(27)28)13-2-1-3-14(10-13)20(23,24)25/h1-5,10-12,18H,6-9H2,(H,27,28)
InChIKeySMACKKSRSSEFLQ-UHFFFAOYSA-N
XLogP5.90
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 ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (CID 3944484) is 1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2cccc(C(F)(F)F)c2)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is SMACKKSRSSEFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F3NO2/c21-15-4-5-16(17(22)11-15)18(26-8-6-12(7-9-26)19(27)28)13-2-1-3-14(10-13)20(23,24)25/h1-5,10-12,18H,6-9H2,(H,27,28).
What are the key properties of 1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 432.27 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3944484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).