4-fluoro-N-[[2-oxo-6-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide

C19H13F4N5O3 — CID 44550275

IUPAC4-fluoro-N-[[2-oxo-6-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide
SMILESO=C1Nc2ccc(-c3ncn[nH]3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIInChI=1S/C19H13F4N5O3/c20-12-4-1-10(2-5-12)16(29)24-8-18(19(21,22)23)13-7-11(15-25-9-26-28-15)3-6-14(13)27-17(30)31-18/h1-7,9H,8H2,(H,24,29)(H,27,30)(H,25,26,28)
InChIKeyBCROMGAPCJALQM-UHFFFAOYSA-N
MW435.34 g/mol
LogP3.36
Rot. Bonds4

About 4-fluoro-N-[[2-oxo-6-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide

4-fluoro-N-[[2-oxo-6-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide (PubChem CID 44550275) has the molecular formula C19H13F4N5O3 and a molecular weight of 435.34 g/mol. Its IUPAC name is 4-fluoro-N-[[2-oxo-6-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[2-oxo-6-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide
PubChem CID44550275
Molecular FormulaC19H13F4N5O3
Molecular Weight435.34 g/mol
Exact Mass435.10
IUPAC Name4-fluoro-N-[[2-oxo-6-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide
SMILESO=C1Nc2ccc(-c3ncn[nH]3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIInChI=1S/C19H13F4N5O3/c20-12-4-1-10(2-5-12)16(29)24-8-18(19(21,22)23)13-7-11(15-25-9-26-28-15)3-6-14(13)27-17(30)31-18/h1-7,9H,8H2,(H,24,29)(H,27,30)(H,25,26,28)
InChIKeyBCROMGAPCJALQM-UHFFFAOYSA-N
XLogP3.36
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[2-oxo-6-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[2-oxo-6-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide (CID 44550275) is 4-fluoro-N-[[2-oxo-6-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[2-oxo-6-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[2-oxo-6-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide is O=C1Nc2ccc(-c3ncn[nH]3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1.
What is the InChIKey of 4-fluoro-N-[[2-oxo-6-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
The InChIKey is BCROMGAPCJALQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N5O3/c20-12-4-1-10(2-5-12)16(29)24-8-18(19(21,22)23)13-7-11(15-25-9-26-28-15)3-6-14(13)27-17(30)31-18/h1-7,9H,8H2,(H,24,29)(H,27,30)(H,25,26,28).
What are the key properties of 4-fluoro-N-[[2-oxo-6-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide?
4-fluoro-N-[[2-oxo-6-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide has a molecular weight of 435.34 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[2-oxo-6-(1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]benzamide is sourced from PubChem (CID 44550275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).