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

C20H14F4N4O3 — CID 44550376

IUPAC4-fluoro-N-[[6-(1H-imidazol-2-yl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide
SMILESO=C1Nc2ccc(-c3ncc[nH]3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIInChI=1S/C20H14F4N4O3/c21-13-4-1-11(2-5-13)17(29)27-10-19(20(22,23)24)14-9-12(16-25-7-8-26-16)3-6-15(14)28-18(30)31-19/h1-9H,10H2,(H,25,26)(H,27,29)(H,28,30)
InChIKeyDWZVMPOKZGECQV-UHFFFAOYSA-N
MW434.35 g/mol
LogP3.97
Rot. Bonds4

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

4-fluoro-N-[[6-(1H-imidazol-2-yl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide (PubChem CID 44550376) has the molecular formula C20H14F4N4O3 and a molecular weight of 434.35 g/mol. Its IUPAC name is 4-fluoro-N-[[6-(1H-imidazol-2-yl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[6-(1H-imidazol-2-yl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide
PubChem CID44550376
Molecular FormulaC20H14F4N4O3
Molecular Weight434.35 g/mol
Exact Mass434.10
IUPAC Name4-fluoro-N-[[6-(1H-imidazol-2-yl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide
SMILESO=C1Nc2ccc(-c3ncc[nH]3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIInChI=1S/C20H14F4N4O3/c21-13-4-1-11(2-5-13)17(29)27-10-19(20(22,23)24)14-9-12(16-25-7-8-26-16)3-6-15(14)28-18(30)31-19/h1-9H,10H2,(H,25,26)(H,27,29)(H,28,30)
InChIKeyDWZVMPOKZGECQV-UHFFFAOYSA-N
XLogP3.97
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 66938540
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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[6-(1H-imidazol-2-yl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[6-(1H-imidazol-2-yl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide (CID 44550376) is 4-fluoro-N-[[6-(1H-imidazol-2-yl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[6-(1H-imidazol-2-yl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[6-(1H-imidazol-2-yl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide is O=C1Nc2ccc(-c3ncc[nH]3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1.
What is the InChIKey of 4-fluoro-N-[[6-(1H-imidazol-2-yl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
The InChIKey is DWZVMPOKZGECQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O3/c21-13-4-1-11(2-5-13)17(29)27-10-19(20(22,23)24)14-9-12(16-25-7-8-26-16)3-6-15(14)28-18(30)31-19/h1-9H,10H2,(H,25,26)(H,27,29)(H,28,30).
What are the key properties of 4-fluoro-N-[[6-(1H-imidazol-2-yl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
4-fluoro-N-[[6-(1H-imidazol-2-yl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide has a molecular weight of 434.35 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[6-(1H-imidazol-2-yl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide is sourced from PubChem (CID 44550376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).