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

C27H25F5O2 — CID 25266052

IUPAC2-[3-[2-(3,5-difluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(CCc2cc(F)cc(F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H25F5O2/c1-16(2)9-25(26(33)34)21-11-17(3-4-18-12-23(28)15-24(29)13-18)10-20(14-21)19-5-7-22(8-6-19)27(30,31)32/h5-8,10-16,25H,3-4,9H2,1-2H3,(H,33,34)
InChIKeyAWWDAXZIFRBWCT-UHFFFAOYSA-N
MW476.49 g/mol
LogP7.65
Rot. Bonds8

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

2-[3-[2-(3,5-difluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 25266052) has the molecular formula C27H25F5O2 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-[3-[2-(3,5-difluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-[2-(3,5-difluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID25266052
Molecular FormulaC27H25F5O2
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name2-[3-[2-(3,5-difluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(CCc2cc(F)cc(F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H25F5O2/c1-16(2)9-25(26(33)34)21-11-17(3-4-18-12-23(28)15-24(29)13-18)10-20(14-21)19-5-7-22(8-6-19)27(30,31)32/h5-8,10-16,25H,3-4,9H2,1-2H3,(H,33,34)
InChIKeyAWWDAXZIFRBWCT-UHFFFAOYSA-N
XLogP7.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,5-difluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-[2-(3,5-difluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 25266052) is 2-[3-[2-(3,5-difluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-[2-(3,5-difluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-[2-(3,5-difluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(CCc2cc(F)cc(F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[3-[2-(3,5-difluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is AWWDAXZIFRBWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5O2/c1-16(2)9-25(26(33)34)21-11-17(3-4-18-12-23(28)15-24(29)13-18)10-20(14-21)19-5-7-22(8-6-19)27(30,31)32/h5-8,10-16,25H,3-4,9H2,1-2H3,(H,33,34).
What are the key properties of 2-[3-[2-(3,5-difluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3-[2-(3,5-difluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 476.49 g/mol, XLogP of 7.65, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,5-difluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 25266052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).