2-[3-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

C27H24ClF6NO2 — CID 25268360

IUPAC2-[3-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(C)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C27H24ClF6NO2/c1-15(2)10-22(25(36)37)18-11-17(16-4-6-19(7-5-16)26(29,30)31)12-21(13-18)35(3)20-8-9-24(28)23(14-20)27(32,33)34/h4-9,11-15,22H,10H2,1-3H3,(H,36,37)
InChIKeyWBAIKXWLKPKQSD-UHFFFAOYSA-N
MW543.94 g/mol
LogP9.03
Rot. Bonds7

About 2-[3-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

2-[3-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 25268360) has the molecular formula C27H24ClF6NO2 and a molecular weight of 543.94 g/mol. Its IUPAC name is 2-[3-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID25268360
Molecular FormulaC27H24ClF6NO2
Molecular Weight543.94 g/mol
Exact Mass543.14
IUPAC Name2-[3-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(C)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C27H24ClF6NO2/c1-15(2)10-22(25(36)37)18-11-17(16-4-6-19(7-5-16)26(29,30)31)12-21(13-18)35(3)20-8-9-24(28)23(14-20)27(32,33)34/h4-9,11-15,22H,10H2,1-3H3,(H,36,37)
InChIKeyWBAIKXWLKPKQSD-UHFFFAOYSA-N
XLogP9.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.94
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 25268360) is 2-[3-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N(C)c2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[3-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is WBAIKXWLKPKQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF6NO2/c1-15(2)10-22(25(36)37)18-11-17(16-4-6-19(7-5-16)26(29,30)31)12-21(13-18)35(3)20-8-9-24(28)23(14-20)27(32,33)34/h4-9,11-15,22H,10H2,1-3H3,(H,36,37).
What are the key properties of 2-[3-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 543.94 g/mol, XLogP of 9.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 25268360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).