4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzoic acid

C18H14Cl2F3NO2 — CID 66719501

IUPAC4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C18H14Cl2F3NO2/c19-13-7-12(8-14(20)9-13)17(18(21,22)23)5-6-24(10-17)15-3-1-11(2-4-15)16(25)26/h1-4,7-9H,5-6,10H2,(H,25,26)
InChIKeyCLXTWVSDWUXMMT-UHFFFAOYSA-N
MW404.22 g/mol
LogP5.40
Rot. Bonds3

About 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzoic acid

4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 66719501) has the molecular formula C18H14Cl2F3NO2 and a molecular weight of 404.22 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzoic acid
PubChem CID66719501
Molecular FormulaC18H14Cl2F3NO2
Molecular Weight404.22 g/mol
Exact Mass403.04
IUPAC Name4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C18H14Cl2F3NO2/c19-13-7-12(8-14(20)9-13)17(18(21,22)23)5-6-24(10-17)15-3-1-11(2-4-15)16(25)26/h1-4,7-9H,5-6,10H2,(H,25,26)
InChIKeyCLXTWVSDWUXMMT-UHFFFAOYSA-N
XLogP5.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.22
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzoic acid (CID 66719501) is 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is CLXTWVSDWUXMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3NO2/c19-13-7-12(8-14(20)9-13)17(18(21,22)23)5-6-24(10-17)15-3-1-11(2-4-15)16(25)26/h1-4,7-9H,5-6,10H2,(H,25,26).
What are the key properties of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzoic acid?
4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 404.22 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 66719501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).