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

C30H19F4N3O2 — CID 66914238

IUPAC1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)Nc1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C30H19F4N3O2/c31-20-10-5-12-22(16-20)37-29(39)36-21-11-4-9-19(15-21)26-23-13-6-14-25(30(32,33)34)27(23)35-17-24(26)28(38)18-7-2-1-3-8-18/h1-17H,(H2,36,37,39)
InChIKeyWIQMUHIPNMBIRC-UHFFFAOYSA-N
MW529.49 g/mol
LogP7.93
Rot. Bonds5

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

1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(3-fluorophenyl)urea (PubChem CID 66914238) has the molecular formula C30H19F4N3O2 and a molecular weight of 529.49 g/mol. Its IUPAC name is 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(3-fluorophenyl)urea
PubChem CID66914238
Molecular FormulaC30H19F4N3O2
Molecular Weight529.49 g/mol
Exact Mass529.14
IUPAC Name1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)Nc1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C30H19F4N3O2/c31-20-10-5-12-22(16-20)37-29(39)36-21-11-4-9-19(15-21)26-23-13-6-14-25(30(32,33)34)27(23)35-17-24(26)28(38)18-7-2-1-3-8-18/h1-17H,(H2,36,37,39)
InChIKeyWIQMUHIPNMBIRC-UHFFFAOYSA-N
XLogP7.93
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.49
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-thiophen-3-ylurea
CID 66914514
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-(4-fluorophenyl)thiourea
CID 11353296
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-chlorophenyl)sulfonylurea
CID 66914409
4-[3-[(2-chlorophenyl)carbamoylamino]phenyl]-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 66913960
[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
[4-[3-[[(2-methylsulfanylphenyl)methylamino]methyl]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66913645
N-[2-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]propanamide
CID 66913281
phenyl-[4-thiophen-2-yl-8-(trifluoromethyl)quinolin-3-yl]methanone
CID 11429019

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(3-fluorophenyl)urea (CID 66914238) is 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)Nc1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1.
What is the InChIKey of 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(3-fluorophenyl)urea?
The InChIKey is WIQMUHIPNMBIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F4N3O2/c31-20-10-5-12-22(16-20)37-29(39)36-21-11-4-9-19(15-21)26-23-13-6-14-25(30(32,33)34)27(23)35-17-24(26)28(38)18-7-2-1-3-8-18/h1-17H,(H2,36,37,39).
What are the key properties of 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(3-fluorophenyl)urea?
1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(3-fluorophenyl)urea has a molecular weight of 529.49 g/mol, XLogP of 7.93, 5 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]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 66914238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).