1-[[2-(dimethylamino)-4-(trifluoromethyl)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea

C19H19F3N4O3 — CID 53476470

IUPAC1-[[2-(dimethylamino)-4-(trifluoromethyl)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea
SMILESCN(C)c1cc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c1OCC(=O)N2
InChIInChI=1S/C19H19F3N4O3/c1-26(2)15-8-12(19(20,21)22)7-6-11(15)9-23-18(28)25-14-5-3-4-13-17(14)29-10-16(27)24-13/h3-8H,9-10H2,1-2H3,(H,24,27)(H2,23,25,28)
InChIKeyNEPJFAHBBJEELA-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.42
Rot. Bonds4

About 1-[[2-(dimethylamino)-4-(trifluoromethyl)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea

1-[[2-(dimethylamino)-4-(trifluoromethyl)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea (PubChem CID 53476470) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-(trifluoromethyl)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-4-(trifluoromethyl)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea
PubChem CID53476470
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Name1-[[2-(dimethylamino)-4-(trifluoromethyl)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea
SMILESCN(C)c1cc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c1OCC(=O)N2
InChIInChI=1S/C19H19F3N4O3/c1-26(2)15-8-12(19(20,21)22)7-6-11(15)9-23-18(28)25-14-5-3-4-13-17(14)29-10-16(27)24-13/h3-8H,9-10H2,1-2H3,(H,24,27)(H2,23,25,28)
InChIKeyNEPJFAHBBJEELA-UHFFFAOYSA-N
XLogP3.42
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-oxo-4H-1,4-benzoxazin-5-yl)-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea
CID 53476468
8-ethyl-4H-1,4-benzoxazin-3-one
CID 68908542
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 60543221
1-(2,3-dimethylphenyl)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 5010709
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 51153500
1-(2,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687808
(2S)-2-benzylsulfanyl-N-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzoxazin-8-yl]propanamide
CID 95788670
1-(2,3-dihydro-1-benzofuran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 11209886
4-(3-oxo-4H-1,4-benzoxazin-8-yl)butanoic acid
CID 117341847
2-(4-morpholin-4-ylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-8-yl)acetamide
CID 110630261
1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 78875043
2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-(3-oxo-4H-1,4-benzoxazin-8-yl)acetamide
CID 110630221

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-(trifluoromethyl)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea?
The IUPAC name of 1-[[2-(dimethylamino)-4-(trifluoromethyl)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea (CID 53476470) is 1-[[2-(dimethylamino)-4-(trifluoromethyl)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea.
What is the SMILES notation for 1-[[2-(dimethylamino)-4-(trifluoromethyl)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea?
The canonical SMILES for 1-[[2-(dimethylamino)-4-(trifluoromethyl)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea is CN(C)c1cc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2c1OCC(=O)N2.
What is the InChIKey of 1-[[2-(dimethylamino)-4-(trifluoromethyl)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea?
The InChIKey is NEPJFAHBBJEELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c1-26(2)15-8-12(19(20,21)22)7-6-11(15)9-23-18(28)25-14-5-3-4-13-17(14)29-10-16(27)24-13/h3-8H,9-10H2,1-2H3,(H,24,27)(H2,23,25,28).
What are the key properties of 1-[[2-(dimethylamino)-4-(trifluoromethyl)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea?
1-[[2-(dimethylamino)-4-(trifluoromethyl)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea has a molecular weight of 408.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-4-(trifluoromethyl)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea is sourced from PubChem (CID 53476470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).