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

C32H23F3N2O3 — CID 68813456

IUPAC2-[4-[[4-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNc2ccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)cc2)cc1
InChIInChI=1S/C32H23F3N2O3/c33-32(34,35)27-8-4-7-25-29(26(19-37-30(25)27)31(40)23-5-2-1-3-6-23)22-13-15-24(16-14-22)36-18-21-11-9-20(10-12-21)17-28(38)39/h1-16,19,36H,17-18H2,(H,38,39)
InChIKeyKJDNLRRPPJVNLT-UHFFFAOYSA-N
MW540.54 g/mol
LogP7.39
Rot. Bonds8

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

2-[4-[[4-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid (PubChem CID 68813456) has the molecular formula C32H23F3N2O3 and a molecular weight of 540.54 g/mol. Its IUPAC name is 2-[4-[[4-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid
PubChem CID68813456
Molecular FormulaC32H23F3N2O3
Molecular Weight540.54 g/mol
Exact Mass540.17
IUPAC Name2-[4-[[4-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CNc2ccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)cc2)cc1
InChIInChI=1S/C32H23F3N2O3/c33-32(34,35)27-8-4-7-25-29(26(19-37-30(25)27)31(40)23-5-2-1-3-6-23)22-13-15-24(16-14-22)36-18-21-11-9-20(10-12-21)17-28(38)39/h1-16,19,36H,17-18H2,(H,38,39)
InChIKeyKJDNLRRPPJVNLT-UHFFFAOYSA-N
XLogP7.39
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.54
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[4-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]-N-methylanilino]methyl]phenyl]acetic acid
CID 66914197
[4-[3-(ethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914483
[4-[3-[(3-ethenylphenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914391
N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-2-(2-fluorophenyl)acetamide
CID 66913489
[4-[3-[[(2-methylsulfanylphenyl)methylamino]methyl]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66913645
phenyl-[4-thiophen-2-yl-8-(trifluoromethyl)quinolin-3-yl]methanone
CID 11429019
3-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid
CID 66914153
1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(3-fluorophenyl)urea
CID 66914238
1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-fluorophenyl)thiourea
CID 11353296
1-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-3-(2-fluorophenyl)urea
CID 66914239
N-[2-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]propanamide
CID 66913281
1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-thiophen-3-ylurea
CID 66914514

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid (CID 68813456) is 2-[4-[[4-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CNc2ccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
The InChIKey is KJDNLRRPPJVNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3N2O3/c33-32(34,35)27-8-4-7-25-29(26(19-37-30(25)27)31(40)23-5-2-1-3-6-23)22-13-15-24(16-14-22)36-18-21-11-9-20(10-12-21)17-28(38)39/h1-16,19,36H,17-18H2,(H,38,39).
What are the key properties of 2-[4-[[4-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid?
2-[4-[[4-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid has a molecular weight of 540.54 g/mol, XLogP of 7.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]acetic acid is sourced from PubChem (CID 68813456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).