N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-4-(trifluoromethyl)benzamide

C18H11ClF6N2O3 — CID 44550159

IUPACN-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESO=C1Nc2ccc(Cl)cc2C(CNC(=O)c2ccc(C(F)(F)F)cc2)(C(F)(F)F)O1
InChIInChI=1S/C18H11ClF6N2O3/c19-11-5-6-13-12(7-11)16(18(23,24)25,30-15(29)27-13)8-26-14(28)9-1-3-10(4-2-9)17(20,21)22/h1-7H,8H2,(H,26,28)(H,27,29)
InChIKeyOZDOALOAQBDLFY-UHFFFAOYSA-N
MW452.74 g/mol
LogP5.11
Rot. Bonds3

About N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-4-(trifluoromethyl)benzamide

N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 44550159) has the molecular formula C18H11ClF6N2O3 and a molecular weight of 452.74 g/mol. Its IUPAC name is N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID44550159
Molecular FormulaC18H11ClF6N2O3
Molecular Weight452.74 g/mol
Exact Mass452.04
IUPAC NameN-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESO=C1Nc2ccc(Cl)cc2C(CNC(=O)c2ccc(C(F)(F)F)cc2)(C(F)(F)F)O1
InChIInChI=1S/C18H11ClF6N2O3/c19-11-5-6-13-12(7-11)16(18(23,24)25,30-15(29)27-13)8-26-14(28)9-1-3-10(4-2-9)17(20,21)22/h1-7H,8H2,(H,26,28)(H,27,29)
InChIKeyOZDOALOAQBDLFY-UHFFFAOYSA-N
XLogP5.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.74
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-4-methoxybenzamide
CID 44550158
4-fluoro-N-[[2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide
CID 25254722
4-fluoro-N-[[2-oxo-4-(trifluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]-1H-3,1-benzoxazin-4-yl]methyl]benzamide
CID 87470850
(2,5-dioxopyrrolidin-1-yl) 3-[(4S)-6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propanoate
CID 11281594
2,4-dichloro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 34496955
(4S)-6-chloro-4-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 76969391
(4R)-6-chloro-N-(3-methylbutanoyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazine-4-carboxamide;(4S)-6-chloro-4-(4-methyl-3-oxopentyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;(4R)-6-chloro-4-(2-methylpropanoyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 157414758
(E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 175206874
3,4-dichloro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 34496972
6-chloro-4-(2-cyclopropylethenyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 72630986
(4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 76966651
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-4-(trifluoromethyl)benzamide
CID 42266020

Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-4-(trifluoromethyl)benzamide (CID 44550159) is N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-4-(trifluoromethyl)benzamide is O=C1Nc2ccc(Cl)cc2C(CNC(=O)c2ccc(C(F)(F)F)cc2)(C(F)(F)F)O1.
What is the InChIKey of N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is OZDOALOAQBDLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF6N2O3/c19-11-5-6-13-12(7-11)16(18(23,24)25,30-15(29)27-13)8-26-14(28)9-1-3-10(4-2-9)17(20,21)22/h1-7H,8H2,(H,26,28)(H,27,29).
What are the key properties of N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-4-(trifluoromethyl)benzamide?
N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 452.74 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 44550159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).