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

C18H13ClF4N2O3 — CID 44550046

IUPACN-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)NCC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C18H13ClF4N2O3/c19-11-3-6-14-13(8-11)17(18(21,22)23,28-16(27)25-14)9-24-15(26)7-10-1-4-12(20)5-2-10/h1-6,8H,7,9H2,(H,24,26)(H,25,27)
InChIKeyVAZXBYKWDYNSMG-UHFFFAOYSA-N
MW416.76 g/mol
LogP4.16
Rot. Bonds4

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

N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-(4-fluorophenyl)acetamide (PubChem CID 44550046) has the molecular formula C18H13ClF4N2O3 and a molecular weight of 416.76 g/mol. Its IUPAC name is N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-(4-fluorophenyl)acetamide
PubChem CID44550046
Molecular FormulaC18H13ClF4N2O3
Molecular Weight416.76 g/mol
Exact Mass416.06
IUPAC NameN-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)NCC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C18H13ClF4N2O3/c19-11-3-6-14-13(8-11)17(18(21,22)23,28-16(27)25-14)9-24-15(26)7-10-1-4-12(20)5-2-10/h1-6,8H,7,9H2,(H,24,26)(H,25,27)
InChIKeyVAZXBYKWDYNSMG-UHFFFAOYSA-N
XLogP4.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.76
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-(4-fluorophenyl)acetamide (CID 44550046) is N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)NCC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is VAZXBYKWDYNSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF4N2O3/c19-11-3-6-14-13(8-11)17(18(21,22)23,28-16(27)25-14)9-24-15(26)7-10-1-4-12(20)5-2-10/h1-6,8H,7,9H2,(H,24,26)(H,25,27).
What are the key properties of N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-(4-fluorophenyl)acetamide?
N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 416.76 g/mol, XLogP of 4.16, 4 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]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 44550046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).