2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

C33H36F7NO2 — CID 25266596

IUPAC2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CCN(Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)O)c1)Cc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C33H36F7NO2/c1-20(2)11-12-41(19-24-7-10-28(34)17-30(24)33(38,39)40)18-22-14-25(23-5-8-27(9-6-23)32(35,36)37)16-26(15-22)29(31(42)43)13-21(3)4/h5-10,14-17,20-21,29H,11-13,18-19H2,1-4H3,(H,42,43)
InChIKeyAUCFVZVANCPADY-UHFFFAOYSA-N
MW611.64 g/mol
LogP9.79
Rot. Bonds12

About 2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 25266596) has the molecular formula C33H36F7NO2 and a molecular weight of 611.64 g/mol. Its IUPAC name is 2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID25266596
Molecular FormulaC33H36F7NO2
Molecular Weight611.64 g/mol
Exact Mass611.26
IUPAC Name2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CCN(Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)O)c1)Cc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C33H36F7NO2/c1-20(2)11-12-41(19-24-7-10-28(34)17-30(24)33(38,39)40)18-22-14-25(23-5-8-27(9-6-23)32(35,36)37)16-26(15-22)29(31(42)43)13-21(3)4/h5-10,14-17,20-21,29H,11-13,18-19H2,1-4H3,(H,42,43)
InChIKeyAUCFVZVANCPADY-UHFFFAOYSA-N
XLogP9.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.64
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 25266596) is 2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CCN(Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)O)c1)Cc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is AUCFVZVANCPADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F7NO2/c1-20(2)11-12-41(19-24-7-10-28(34)17-30(24)33(38,39)40)18-22-14-25(23-5-8-27(9-6-23)32(35,36)37)16-26(15-22)29(31(42)43)13-21(3)4/h5-10,14-17,20-21,29H,11-13,18-19H2,1-4H3,(H,42,43).
What are the key properties of 2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 611.64 g/mol, XLogP of 9.79, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 25266596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).