4-methyl-2-[2-phenyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid

C26H23F6NO2 — CID 141222307

IUPAC4-methyl-2-[2-phenyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(C(F)(F)F)c(Nc2ccc(C(F)(F)F)cc2)cc1-c1ccccc1
InChIInChI=1S/C26H23F6NO2/c1-15(2)12-21(24(34)35)20-13-22(26(30,31)32)23(14-19(20)16-6-4-3-5-7-16)33-18-10-8-17(9-11-18)25(27,28)29/h3-11,13-15,21,33H,12H2,1-2H3,(H,34,35)
InChIKeyRMCMLXQYHGQZEH-UHFFFAOYSA-N
MW495.46 g/mol
LogP8.35
Rot. Bonds7

About 4-methyl-2-[2-phenyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid

4-methyl-2-[2-phenyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid (PubChem CID 141222307) has the molecular formula C26H23F6NO2 and a molecular weight of 495.46 g/mol. Its IUPAC name is 4-methyl-2-[2-phenyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[2-phenyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid
PubChem CID141222307
Molecular FormulaC26H23F6NO2
Molecular Weight495.46 g/mol
Exact Mass495.16
IUPAC Name4-methyl-2-[2-phenyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(C(F)(F)F)c(Nc2ccc(C(F)(F)F)cc2)cc1-c1ccccc1
InChIInChI=1S/C26H23F6NO2/c1-15(2)12-21(24(34)35)20-13-22(26(30,31)32)23(14-19(20)16-6-4-3-5-7-16)33-18-10-8-17(9-11-18)25(27,28)29/h3-11,13-15,21,33H,12H2,1-2H3,(H,34,35)
InChIKeyRMCMLXQYHGQZEH-UHFFFAOYSA-N
XLogP8.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-phenyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[2-phenyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid (CID 141222307) is 4-methyl-2-[2-phenyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[2-phenyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[2-phenyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid is CC(C)CC(C(=O)O)c1cc(C(F)(F)F)c(Nc2ccc(C(F)(F)F)cc2)cc1-c1ccccc1.
What is the InChIKey of 4-methyl-2-[2-phenyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid?
The InChIKey is RMCMLXQYHGQZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6NO2/c1-15(2)12-21(24(34)35)20-13-22(26(30,31)32)23(14-19(20)16-6-4-3-5-7-16)33-18-10-8-17(9-11-18)25(27,28)29/h3-11,13-15,21,33H,12H2,1-2H3,(H,34,35).
What are the key properties of 4-methyl-2-[2-phenyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid?
4-methyl-2-[2-phenyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid has a molecular weight of 495.46 g/mol, XLogP of 8.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-phenyl-5-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]phenyl]pentanoic acid is sourced from PubChem (CID 141222307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).