2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid

C19H17F4NO2 — CID 72735962

IUPAC2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1N1CCC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C19H17F4NO2/c20-15-4-1-12(2-5-15)9-13-7-8-24(11-13)17-6-3-14(19(21,22)23)10-16(17)18(25)26/h1-6,10,13H,7-9,11H2,(H,25,26)
InChIKeyFEMUMJGMWHWYBP-UHFFFAOYSA-N
MW367.34 g/mol
LogP4.61
Rot. Bonds4

About 2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid

2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid (PubChem CID 72735962) has the molecular formula C19H17F4NO2 and a molecular weight of 367.34 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
PubChem CID72735962
Molecular FormulaC19H17F4NO2
Molecular Weight367.34 g/mol
Exact Mass367.12
IUPAC Name2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1N1CCC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C19H17F4NO2/c20-15-4-1-12(2-5-15)9-13-7-8-24(11-13)17-6-3-14(19(21,22)23)10-16(17)18(25)26/h1-6,10,13H,7-9,11H2,(H,25,26)
InChIKeyFEMUMJGMWHWYBP-UHFFFAOYSA-N
XLogP4.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)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 2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid (CID 72735962) is 2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1N1CCC(Cc2ccc(F)cc2)C1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is FEMUMJGMWHWYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NO2/c20-15-4-1-12(2-5-15)9-13-7-8-24(11-13)17-6-3-14(19(21,22)23)10-16(17)18(25)26/h1-6,10,13H,7-9,11H2,(H,25,26).
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 367.34 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 72735962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).