2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-methylpropanoic acid

C34H27F3N2O3 — CID 23648482

IUPAC2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C34H27F3N2O3/c1-33(2,32(41)42)24-16-14-21(15-17-24)19-38-25-11-6-10-23(18-25)29-26-12-7-13-28(34(35,36)37)30(26)39-20-27(29)31(40)22-8-4-3-5-9-22/h3-18,20,38H,19H2,1-2H3,(H,41,42)
InChIKeyCHDZBJMLJJYFFA-UHFFFAOYSA-N
MW568.60 g/mol
LogP8.13
Rot. Bonds8

About 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-methylpropanoic acid

2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-methylpropanoic acid (PubChem CID 23648482) has the molecular formula C34H27F3N2O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-methylpropanoic acid
PubChem CID23648482
Molecular FormulaC34H27F3N2O3
Molecular Weight568.60 g/mol
Exact Mass568.20
IUPAC Name2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C34H27F3N2O3/c1-33(2,32(41)42)24-16-14-21(15-17-24)19-38-25-11-6-10-23(18-25)29-26-12-7-13-28(34(35,36)37)30(26)39-20-27(29)31(40)22-8-4-3-5-9-22/h3-18,20,38H,19H2,1-2H3,(H,41,42)
InChIKeyCHDZBJMLJJYFFA-UHFFFAOYSA-N
XLogP8.13
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-methylpropanoic acid (CID 23648482) is 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-methylpropanoic acid?
The InChIKey is CHDZBJMLJJYFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F3N2O3/c1-33(2,32(41)42)24-16-14-21(15-17-24)19-38-25-11-6-10-23(18-25)29-26-12-7-13-28(34(35,36)37)30(26)39-20-27(29)31(40)22-8-4-3-5-9-22/h3-18,20,38H,19H2,1-2H3,(H,41,42).
What are the key properties of 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-methylpropanoic acid?
2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-methylpropanoic acid has a molecular weight of 568.60 g/mol, XLogP of 8.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 23648482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).