1-(2-acetylphenyl)-3-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]urea

C32H22F3N3O3 — CID 66914729

IUPAC1-(2-acetylphenyl)-3-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]urea
SMILESCC(=O)c1ccccc1NC(=O)Nc1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C32H22F3N3O3/c1-19(39)23-13-5-6-16-27(23)38-31(41)37-22-12-7-11-21(17-22)28-24-14-8-15-26(32(33,34)35)29(24)36-18-25(28)30(40)20-9-3-2-4-10-20/h2-18H,1H3,(H2,37,38,41)
InChIKeyWIGRMPXFSUORRQ-UHFFFAOYSA-N
MW553.54 g/mol
LogP8.00
Rot. Bonds6

About 1-(2-acetylphenyl)-3-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]urea

1-(2-acetylphenyl)-3-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]urea (PubChem CID 66914729) has the molecular formula C32H22F3N3O3 and a molecular weight of 553.54 g/mol. Its IUPAC name is 1-(2-acetylphenyl)-3-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-acetylphenyl)-3-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]urea
PubChem CID66914729
Molecular FormulaC32H22F3N3O3
Molecular Weight553.54 g/mol
Exact Mass553.16
IUPAC Name1-(2-acetylphenyl)-3-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]urea
SMILESCC(=O)c1ccccc1NC(=O)Nc1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C32H22F3N3O3/c1-19(39)23-13-5-6-16-27(23)38-31(41)37-22-12-7-11-21(17-22)28-24-14-8-15-26(32(33,34)35)29(24)36-18-25(28)30(40)20-9-3-2-4-10-20/h2-18H,1H3,(H2,37,38,41)
InChIKeyWIGRMPXFSUORRQ-UHFFFAOYSA-N
XLogP8.00
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.54
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-thiophen-3-ylurea
CID 66914514
4-[3-[(2-chlorophenyl)carbamoylamino]phenyl]-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 66913960
N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-2-(2-fluorophenyl)acetamide
CID 66913489
[4-[3-(ethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914483
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]-3-(4-chlorophenyl)sulfonylurea
CID 66914409
1-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-3-(2-fluorophenyl)urea
CID 66914239
[4-[3-[(3-ethenylphenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914391
1-[3-(3-benzoyl-8-chloroquinolin-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea
CID 66913529
N-[2-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]propanamide
CID 66913281
[4-[3-[[(2-methylsulfanylphenyl)methylamino]methyl]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66913645

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetylphenyl)-3-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]urea?
The IUPAC name of 1-(2-acetylphenyl)-3-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]urea (CID 66914729) is 1-(2-acetylphenyl)-3-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]urea.
What is the SMILES notation for 1-(2-acetylphenyl)-3-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]urea?
The canonical SMILES for 1-(2-acetylphenyl)-3-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]urea is CC(=O)c1ccccc1NC(=O)Nc1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1.
What is the InChIKey of 1-(2-acetylphenyl)-3-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]urea?
The InChIKey is WIGRMPXFSUORRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F3N3O3/c1-19(39)23-13-5-6-16-27(23)38-31(41)37-22-12-7-11-21(17-22)28-24-14-8-15-26(32(33,34)35)29(24)36-18-25(28)30(40)20-9-3-2-4-10-20/h2-18H,1H3,(H2,37,38,41).
What are the key properties of 1-(2-acetylphenyl)-3-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]urea?
1-(2-acetylphenyl)-3-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]urea has a molecular weight of 553.54 g/mol, XLogP of 8.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetylphenyl)-3-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]urea is sourced from PubChem (CID 66914729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).