2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

C27H21F9O2 — CID 59004777

IUPAC2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H21F9O2/c1-14(2)7-23(24(37)38)19-9-16(15-3-5-20(6-4-15)25(28,29)30)8-17(10-19)18-11-21(26(31,32)33)13-22(12-18)27(34,35)36/h3-6,8-14,23H,7H2,1-2H3,(H,37,38)
InChIKeyMVEDOVGWBUXNSR-UHFFFAOYSA-N
MW548.45 g/mol
LogP9.29
Rot. Bonds6

About 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 59004777) has the molecular formula C27H21F9O2 and a molecular weight of 548.45 g/mol. Its IUPAC name is 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID59004777
Molecular FormulaC27H21F9O2
Molecular Weight548.45 g/mol
Exact Mass548.14
IUPAC Name2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H21F9O2/c1-14(2)7-23(24(37)38)19-9-16(15-3-5-20(6-4-15)25(28,29)30)8-17(10-19)18-11-21(26(31,32)33)13-22(12-18)27(34,35)36/h3-6,8-14,23H,7H2,1-2H3,(H,37,38)
InChIKeyMVEDOVGWBUXNSR-UHFFFAOYSA-N
XLogP9.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.45
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic 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-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 59004777) is 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is MVEDOVGWBUXNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F9O2/c1-14(2)7-23(24(37)38)19-9-16(15-3-5-20(6-4-15)25(28,29)30)8-17(10-19)18-11-21(26(31,32)33)13-22(12-18)27(34,35)36/h3-6,8-14,23H,7H2,1-2H3,(H,37,38).
What are the key properties of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 548.45 g/mol, XLogP of 9.29, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 59004777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).