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

C33H37F6NO2 — CID 25266244

IUPAC4-methyl-2-[3-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)CCN(Cc1ccc(C(F)(F)F)cc1)Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)O)c1
InChIInChI=1S/C33H37F6NO2/c1-21(2)13-14-40(19-23-5-9-28(10-6-23)32(34,35)36)20-24-16-26(25-7-11-29(12-8-25)33(37,38)39)18-27(17-24)30(31(41)42)15-22(3)4/h5-12,16-18,21-22,30H,13-15,19-20H2,1-4H3,(H,41,42)
InChIKeyDHZIUNHILGOFCC-UHFFFAOYSA-N
MW593.65 g/mol
LogP9.65
Rot. Bonds12

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

4-methyl-2-[3-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (PubChem CID 25266244) has the molecular formula C33H37F6NO2 and a molecular weight of 593.65 g/mol. Its IUPAC name is 4-methyl-2-[3-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
PubChem CID25266244
Molecular FormulaC33H37F6NO2
Molecular Weight593.65 g/mol
Exact Mass593.27
IUPAC Name4-methyl-2-[3-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)CCN(Cc1ccc(C(F)(F)F)cc1)Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)O)c1
InChIInChI=1S/C33H37F6NO2/c1-21(2)13-14-40(19-23-5-9-28(10-6-23)32(34,35)36)20-24-16-26(25-7-11-29(12-8-25)33(37,38)39)18-27(17-24)30(31(41)42)15-22(3)4/h5-12,16-18,21-22,30H,13-15,19-20H2,1-4H3,(H,41,42)
InChIKeyDHZIUNHILGOFCC-UHFFFAOYSA-N
XLogP9.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.65
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (CID 25266244) is 4-methyl-2-[3-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is CC(C)CCN(Cc1ccc(C(F)(F)F)cc1)Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)O)c1.
What is the InChIKey of 4-methyl-2-[3-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The InChIKey is DHZIUNHILGOFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F6NO2/c1-21(2)13-14-40(19-23-5-9-28(10-6-23)32(34,35)36)20-24-16-26(25-7-11-29(12-8-25)33(37,38)39)18-27(17-24)30(31(41)42)15-22(3)4/h5-12,16-18,21-22,30H,13-15,19-20H2,1-4H3,(H,41,42).
What are the key properties of 4-methyl-2-[3-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
4-methyl-2-[3-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid has a molecular weight of 593.65 g/mol, XLogP of 9.65, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 25266244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).