2-[4-[1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

C25H28F5NO2 — CID 57402404

IUPAC2-[4-[1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCC(C)CCC(c1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CCC(F)(F)C1
InChIInChI=1S/C25H28F5NO2/c1-16(2)3-10-22(31-12-11-24(26,27)15-31)20-9-4-17(14-23(32)33)13-21(20)18-5-7-19(8-6-18)25(28,29)30/h4-9,13,16,22H,3,10-12,14-15H2,1-2H3,(H,32,33)
InChIKeyBGMYGEBYMLNXEA-UHFFFAOYSA-N
MW469.49 g/mol
LogP6.82
Rot. Bonds8

About 2-[4-[1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-[4-[1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 57402404) has the molecular formula C25H28F5NO2 and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-[4-[1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID57402404
Molecular FormulaC25H28F5NO2
Molecular Weight469.49 g/mol
Exact Mass469.20
IUPAC Name2-[4-[1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCC(C)CCC(c1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CCC(F)(F)C1
InChIInChI=1S/C25H28F5NO2/c1-16(2)3-10-22(31-12-11-24(26,27)15-31)20-9-4-17(14-23(32)33)13-21(20)18-5-7-19(8-6-18)25(28,29)30/h4-9,13,16,22H,3,10-12,14-15H2,1-2H3,(H,32,33)
InChIKeyBGMYGEBYMLNXEA-UHFFFAOYSA-N
XLogP6.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-[1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic 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-[4-[1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 57402404) is 2-[4-[1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is CC(C)CCC(c1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CCC(F)(F)C1.
What is the InChIKey of 2-[4-[1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is BGMYGEBYMLNXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F5NO2/c1-16(2)3-10-22(31-12-11-24(26,27)15-31)20-9-4-17(14-23(32)33)13-21(20)18-5-7-19(8-6-18)25(28,29)30/h4-9,13,16,22H,3,10-12,14-15H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[4-[1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 469.49 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 57402404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).