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

C33H25F3N2O3 — CID 23648481

IUPAC2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C33H25F3N2O3/c1-20(32(40)41)22-15-13-21(14-16-22)18-37-25-10-5-9-24(17-25)29-26-11-6-12-28(33(34,35)36)30(26)38-19-27(29)31(39)23-7-3-2-4-8-23/h2-17,19-20,37H,18H2,1H3,(H,40,41)
InChIKeySQHRBEDYCPJCNA-UHFFFAOYSA-N
MW554.57 g/mol
LogP7.95
Rot. Bonds8

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

2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid (PubChem CID 23648481) has the molecular formula C33H25F3N2O3 and a molecular weight of 554.57 g/mol. Its IUPAC name is 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid
PubChem CID23648481
Molecular FormulaC33H25F3N2O3
Molecular Weight554.57 g/mol
Exact Mass554.18
IUPAC Name2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C33H25F3N2O3/c1-20(32(40)41)22-15-13-21(14-16-22)18-37-25-10-5-9-24(17-25)29-26-11-6-12-28(33(34,35)36)30(26)38-19-27(29)31(39)23-7-3-2-4-8-23/h2-17,19-20,37H,18H2,1H3,(H,40,41)
InChIKeySQHRBEDYCPJCNA-UHFFFAOYSA-N
XLogP7.95
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 57.95
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]propanoic acid?
The IUPAC name of 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid (CID 23648481) is 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid is CC(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]propanoic acid?
The InChIKey is SQHRBEDYCPJCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N2O3/c1-20(32(40)41)22-15-13-21(14-16-22)18-37-25-10-5-9-24(17-25)29-26-11-6-12-28(33(34,35)36)30(26)38-19-27(29)31(39)23-7-3-2-4-8-23/h2-17,19-20,37H,18H2,1H3,(H,40,41).
What are the key properties of 2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid?
2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid has a molecular weight of 554.57 g/mol, XLogP of 7.95, 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]propanoic acid is sourced from PubChem (CID 23648481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).