1-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-[[4-[6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]methyl]urea

C25H18F6N4O3 — CID 90043513

IUPAC1-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-[[4-[6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]methyl]urea
SMILESCn1cc(C(F)(F)F)cc(NC(=O)NCc2ccc(Oc3ccnc4ccc(C(F)(F)F)cc34)cc2)c1=O
InChIInChI=1S/C25H18F6N4O3/c1-35-13-16(25(29,30)31)11-20(22(35)36)34-23(37)33-12-14-2-5-17(6-3-14)38-21-8-9-32-19-7-4-15(10-18(19)21)24(26,27)28/h2-11,13H,12H2,1H3,(H2,33,34,37)
InChIKeyWQTIHLIPHICGLW-UHFFFAOYSA-N
MW536.43 g/mol
LogP6.09
Rot. Bonds5

About 1-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-[[4-[6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]methyl]urea

1-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-[[4-[6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]methyl]urea (PubChem CID 90043513) has the molecular formula C25H18F6N4O3 and a molecular weight of 536.43 g/mol. Its IUPAC name is 1-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-[[4-[6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]methyl]urea.

Molecular Properties

Compound Name1-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-[[4-[6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]methyl]urea
PubChem CID90043513
Molecular FormulaC25H18F6N4O3
Molecular Weight536.43 g/mol
Exact Mass536.13
IUPAC Name1-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-[[4-[6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]methyl]urea
SMILESCn1cc(C(F)(F)F)cc(NC(=O)NCc2ccc(Oc3ccnc4ccc(C(F)(F)F)cc34)cc2)c1=O
InChIInChI=1S/C25H18F6N4O3/c1-35-13-16(25(29,30)31)11-20(22(35)36)34-23(37)33-12-14-2-5-17(6-3-14)38-21-8-9-32-19-7-4-15(10-18(19)21)24(26,27)28/h2-11,13H,12H2,1H3,(H2,33,34,37)
InChIKeyWQTIHLIPHICGLW-UHFFFAOYSA-N
XLogP6.09
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.43
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-[[4-[6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]methyl]urea with MolForge

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Related Compounds

N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-2-(4-quinolin-4-yloxyphenoxy)acetamide
CID 90044470
[3-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]methylcarbamoylamino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl formate
CID 118301675
4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044840
N-methyl-4-[4-[2-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethoxy]phenoxy]pyridine-2-carboxamide
CID 90044425
2-fluoro-N-(4-quinolin-4-yloxyphenyl)-5-(trifluoromethyl)benzamide
CID 53329942
4-[2-fluoro-4-[[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044507
4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-methylphenoxy]pyridine-2-carboxylic acid
CID 118293326
1-benzyl-3-[6-(6-hydroxy-7-methoxyquinolin-4-yl)oxynaphthalen-1-yl]urea
CID 143083833
4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 142886768
4-(6-nitroquinolin-4-yl)oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121273672
3-[6-(trifluoromethyl)quinolin-4-yl]oxyaniline
CID 54773336
1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3822404

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-[[4-[6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]methyl]urea?
The IUPAC name of 1-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-[[4-[6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]methyl]urea (CID 90043513) is 1-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-[[4-[6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]methyl]urea.
What is the SMILES notation for 1-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-[[4-[6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]methyl]urea?
The canonical SMILES for 1-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-[[4-[6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]methyl]urea is Cn1cc(C(F)(F)F)cc(NC(=O)NCc2ccc(Oc3ccnc4ccc(C(F)(F)F)cc34)cc2)c1=O.
What is the InChIKey of 1-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-[[4-[6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]methyl]urea?
The InChIKey is WQTIHLIPHICGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N4O3/c1-35-13-16(25(29,30)31)11-20(22(35)36)34-23(37)33-12-14-2-5-17(6-3-14)38-21-8-9-32-19-7-4-15(10-18(19)21)24(26,27)28/h2-11,13H,12H2,1H3,(H2,33,34,37).
What are the key properties of 1-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-[[4-[6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]methyl]urea?
1-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-[[4-[6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]methyl]urea has a molecular weight of 536.43 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3-[[4-[6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]methyl]urea is sourced from PubChem (CID 90043513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).