1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea

C24H17ClF3N3O3 — CID 71208229

IUPAC1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H17ClF3N3O3/c25-16-6-11-20-21(12-16)31(18-4-2-1-3-5-18)14-15(22(20)32)13-29-23(33)30-17-7-9-19(10-8-17)34-24(26,27)28/h1-12,14H,13H2,(H2,29,30,33)
InChIKeyRQWWNSBQHZRULI-UHFFFAOYSA-N
MW487.87 g/mol
LogP5.86
Rot. Bonds5

About 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 71208229) has the molecular formula C24H17ClF3N3O3 and a molecular weight of 487.87 g/mol. Its IUPAC name is 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID71208229
Molecular FormulaC24H17ClF3N3O3
Molecular Weight487.87 g/mol
Exact Mass487.09
IUPAC Name1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H17ClF3N3O3/c25-16-6-11-20-21(12-16)31(18-4-2-1-3-5-18)14-15(22(20)32)13-29-23(33)30-17-7-9-19(10-8-17)34-24(26,27)28/h1-12,14H,13H2,(H2,29,30,33)
InChIKeyRQWWNSBQHZRULI-UHFFFAOYSA-N
XLogP5.86
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.87
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3868161
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(4-hydroxy-4-methylpentanoyl)benzamide
CID 152823113
1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3559637
1-[4-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 5000103
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-1-[(3-methoxyphenyl)methyl]-2-oxopyridine-4-carboxamide
CID 71217344
1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55816924
2-(benzylamino)-3-[5-chloro-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoic acid
CID 175408133
2-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2678277
1-(4-chlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
CID 118675219
tert-butyl (1S,4S)-5-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 71208393
3-[[[[[1-(benzenesulfonyl)-3,4-dihydro-2H-pyridin-4-yl]amino]-cyclopropylidenemethyl]amino]methyl]-7-chloro-1-phenylquinolin-4-one
CID 163466162
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 71208229) is 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is RQWWNSBQHZRULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O3/c25-16-6-11-20-21(12-16)31(18-4-2-1-3-5-18)14-15(22(20)32)13-29-23(33)30-17-7-9-19(10-8-17)34-24(26,27)28/h1-12,14H,13H2,(H2,29,30,33).
What are the key properties of 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 487.87 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 71208229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).