1-(3,5-dimethoxyphenyl)-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]urea

C26H22F3N3O4 — CID 10391166

IUPAC1-(3,5-dimethoxyphenyl)-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]urea
SMILESCOc1cc(NC(=O)Nc2ccccc2Cc2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2)cc(OC)c1
InChIInChI=1S/C26H22F3N3O4/c1-35-18-11-17(12-19(13-18)36-2)30-25(34)32-22-6-4-3-5-16(22)9-15-7-8-23-20(10-15)21(26(27,28)29)14-24(33)31-23/h3-8,10-14H,9H2,1-2H3,(H,31,33)(H2,30,32,34)
InChIKeyPWFLLSOJPFZLBM-UHFFFAOYSA-N
MW497.47 g/mol
LogP5.80
Rot. Bonds6

About 1-(3,5-dimethoxyphenyl)-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]urea

1-(3,5-dimethoxyphenyl)-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]urea (PubChem CID 10391166) has the molecular formula C26H22F3N3O4 and a molecular weight of 497.47 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]urea
PubChem CID10391166
Molecular FormulaC26H22F3N3O4
Molecular Weight497.47 g/mol
Exact Mass497.16
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]urea
SMILESCOc1cc(NC(=O)Nc2ccccc2Cc2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2)cc(OC)c1
InChIInChI=1S/C26H22F3N3O4/c1-35-18-11-17(12-19(13-18)36-2)30-25(34)32-22-6-4-3-5-16(22)9-15-7-8-23-20(10-15)21(26(27,28)29)14-24(33)31-23/h3-8,10-14H,9H2,1-2H3,(H,31,33)(H2,30,32,34)
InChIKeyPWFLLSOJPFZLBM-UHFFFAOYSA-N
XLogP5.80
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(3,5-dimethoxyphenyl)-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]urea with MolForge

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Related Compounds

1-ethyl-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]-1-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]-N-(phenylcarbamothioyl)anilino]urea
CID 91344921
2-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 668862
N-[3-(difluoromethoxy)phenyl]-4-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]benzenesulfonamide
CID 11203249
2-(3,5-dimethoxyphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7713877
1-(3,5-dimethoxyphenyl)-3-(2-phenylsulfanylphenyl)urea
CID 108869420
[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl] acetate
CID 108865068
2-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 23512067
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869
N-(3-methoxyphenyl)-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 45000476
1-methoxy-4-[[2-(trifluoromethyl)phenyl]methyl]benzene
CID 71499549
6-(pentan-3-ylamino)-4-(trifluoromethyl)-1H-quinolin-2-one
CID 22279219
6-pent-2-en-2-yl-4-(trifluoromethyl)-1H-quinolin-2-one
CID 90954001

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]urea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]urea (CID 10391166) is 1-(3,5-dimethoxyphenyl)-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]urea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]urea is COc1cc(NC(=O)Nc2ccccc2Cc2ccc3[nH]c(=O)cc(C(F)(F)F)c3c2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]urea?
The InChIKey is PWFLLSOJPFZLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4/c1-35-18-11-17(12-19(13-18)36-2)30-25(34)32-22-6-4-3-5-16(22)9-15-7-8-23-20(10-15)21(26(27,28)29)14-24(33)31-23/h3-8,10-14H,9H2,1-2H3,(H,31,33)(H2,30,32,34).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]urea?
1-(3,5-dimethoxyphenyl)-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]urea has a molecular weight of 497.47 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[2-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]methyl]phenyl]urea is sourced from PubChem (CID 10391166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).