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

C31H21F4N3O2 — CID 66914239

IUPAC1-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-3-(2-fluorophenyl)urea
SMILESO=C(NCc1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1)Nc1ccccc1F
InChIInChI=1S/C31H21F4N3O2/c32-25-14-4-5-15-26(25)38-30(40)37-17-19-8-6-11-21(16-19)27-22-12-7-13-24(31(33,34)35)28(22)36-18-23(27)29(39)20-9-2-1-3-10-20/h1-16,18H,17H2,(H2,37,38,40)
InChIKeyQGWWFHSNDYWMHS-UHFFFAOYSA-N
MW543.52 g/mol
LogP7.61
Rot. Bonds6

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

1-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-3-(2-fluorophenyl)urea (PubChem CID 66914239) has the molecular formula C31H21F4N3O2 and a molecular weight of 543.52 g/mol. Its IUPAC name is 1-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-3-(2-fluorophenyl)urea
PubChem CID66914239
Molecular FormulaC31H21F4N3O2
Molecular Weight543.52 g/mol
Exact Mass543.16
IUPAC Name1-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-3-(2-fluorophenyl)urea
SMILESO=C(NCc1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1)Nc1ccccc1F
InChIInChI=1S/C31H21F4N3O2/c32-25-14-4-5-15-26(25)38-30(40)37-17-19-8-6-11-21(16-19)27-22-12-7-13-24(31(33,34)35)28(22)36-18-23(27)29(39)20-9-2-1-3-10-20/h1-16,18H,17H2,(H2,37,38,40)
InChIKeyQGWWFHSNDYWMHS-UHFFFAOYSA-N
XLogP7.61
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.52
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
1-(2-acetylphenyl)-3-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]urea
CID 66914729
1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(3-fluorophenyl)urea
CID 66914238
[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
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-thiophen-3-ylurea
CID 66914514
N-[(3-ethylphenyl)methyl]-4-phenyl-8-(trifluoromethyl)quinoline-3-carboxamide
CID 90749427
N-[2-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]propanamide
CID 66913281
2-fluoro-6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid
CID 68979150
1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-1-(2-phenylethyl)urea
CID 174518730

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-3-(2-fluorophenyl)urea (CID 66914239) is 1-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-3-(2-fluorophenyl)urea is O=C(NCc1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1)Nc1ccccc1F.
What is the InChIKey of 1-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-3-(2-fluorophenyl)urea?
The InChIKey is QGWWFHSNDYWMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F4N3O2/c32-25-14-4-5-15-26(25)38-30(40)37-17-19-8-6-11-21(16-19)27-22-12-7-13-24(31(33,34)35)28(22)36-18-23(27)29(39)20-9-2-1-3-10-20/h1-16,18H,17H2,(H2,37,38,40).
What are the key properties of 1-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-3-(2-fluorophenyl)urea?
1-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-3-(2-fluorophenyl)urea has a molecular weight of 543.52 g/mol, XLogP of 7.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 66914239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).