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

C32H35F6NO2 — CID 71456489

IUPAC4-methyl-2-[3-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)CCN(Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)O)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H35F6NO2/c1-20(2)13-14-39(28-11-9-27(10-12-28)32(36,37)38)19-22-16-24(23-5-7-26(8-6-23)31(33,34)35)18-25(17-22)29(30(40)41)15-21(3)4/h5-12,16-18,20-21,29H,13-15,19H2,1-4H3,(H,40,41)
InChIKeyRUKPAMAXIPDVLG-UHFFFAOYSA-N
MW579.63 g/mol
LogP9.66
Rot. Bonds11

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

4-methyl-2-[3-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (PubChem CID 71456489) has the molecular formula C32H35F6NO2 and a molecular weight of 579.63 g/mol. Its IUPAC name is 4-methyl-2-[3-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
PubChem CID71456489
Molecular FormulaC32H35F6NO2
Molecular Weight579.63 g/mol
Exact Mass579.26
IUPAC Name4-methyl-2-[3-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)CCN(Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)O)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H35F6NO2/c1-20(2)13-14-39(28-11-9-27(10-12-28)32(36,37)38)19-22-16-24(23-5-7-26(8-6-23)31(33,34)35)18-25(17-22)29(30(40)41)15-21(3)4/h5-12,16-18,20-21,29H,13-15,19H2,1-4H3,(H,40,41)
InChIKeyRUKPAMAXIPDVLG-UHFFFAOYSA-N
XLogP9.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.63
LogP ≤ 59.66
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-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (CID 71456489) is 4-methyl-2-[3-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is CC(C)CCN(Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(C(CC(C)C)C(=O)O)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-2-[3-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The InChIKey is RUKPAMAXIPDVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F6NO2/c1-20(2)13-14-39(28-11-9-27(10-12-28)32(36,37)38)19-22-16-24(23-5-7-26(8-6-23)31(33,34)35)18-25(17-22)29(30(40)41)15-21(3)4/h5-12,16-18,20-21,29H,13-15,19H2,1-4H3,(H,40,41).
What are the key properties of 4-methyl-2-[3-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
4-methyl-2-[3-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid has a molecular weight of 579.63 g/mol, XLogP of 9.66, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 71456489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).