2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

C26H21F4NO2 — CID 59004792

IUPAC2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C26H21F4NO2/c1-15(2)9-23(25(32)33)20-12-18(16-3-6-22(7-4-16)26(28,29)30)11-19(13-20)17-5-8-24(27)21(10-17)14-31/h3-8,10-13,15,23H,9H2,1-2H3,(H,32,33)
InChIKeyUZRYIQNIRXQGMX-UHFFFAOYSA-N
MW455.45 g/mol
LogP7.26
Rot. Bonds6

About 2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 59004792) has the molecular formula C26H21F4NO2 and a molecular weight of 455.45 g/mol. Its IUPAC name is 2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID59004792
Molecular FormulaC26H21F4NO2
Molecular Weight455.45 g/mol
Exact Mass455.15
IUPAC Name2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C26H21F4NO2/c1-15(2)9-23(25(32)33)20-12-18(16-3-6-22(7-4-16)26(28,29)30)11-19(13-20)17-5-8-24(27)21(10-17)14-31/h3-8,10-13,15,23H,9H2,1-2H3,(H,32,33)
InChIKeyUZRYIQNIRXQGMX-UHFFFAOYSA-N
XLogP7.26
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.45
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 59004792) is 2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(F)c(C#N)c2)c1.
What is the InChIKey of 2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is UZRYIQNIRXQGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4NO2/c1-15(2)9-23(25(32)33)20-12-18(16-3-6-22(7-4-16)26(28,29)30)11-19(13-20)17-5-8-24(27)21(10-17)14-31/h3-8,10-13,15,23H,9H2,1-2H3,(H,32,33).
What are the key properties of 2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 455.45 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 59004792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).