2-fluoro-N-[3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide

C23H19F4N3O4S — CID 123739623

IUPAC2-fluoro-N-[3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide
SMILESCc1cccc(S(=O)(=O)N2CC(C)Oc3ncc(NC(=O)c4c(F)cccc4C(F)(F)F)cc32)c1
InChIInChI=1S/C23H19F4N3O4S/c1-13-5-3-6-16(9-13)35(32,33)30-12-14(2)34-22-19(30)10-15(11-28-22)29-21(31)20-17(23(25,26)27)7-4-8-18(20)24/h3-11,14H,12H2,1-2H3,(H,29,31)
InChIKeyHVWJZFMQLAXBNI-UHFFFAOYSA-N
MW509.48 g/mol
LogP4.78
Rot. Bonds4

About 2-fluoro-N-[3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide

2-fluoro-N-[3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide (PubChem CID 123739623) has the molecular formula C23H19F4N3O4S and a molecular weight of 509.48 g/mol. Its IUPAC name is 2-fluoro-N-[3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide
PubChem CID123739623
Molecular FormulaC23H19F4N3O4S
Molecular Weight509.48 g/mol
Exact Mass509.10
IUPAC Name2-fluoro-N-[3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide
SMILESCc1cccc(S(=O)(=O)N2CC(C)Oc3ncc(NC(=O)c4c(F)cccc4C(F)(F)F)cc32)c1
InChIInChI=1S/C23H19F4N3O4S/c1-13-5-3-6-16(9-13)35(32,33)30-12-14(2)34-22-19(30)10-15(11-28-22)29-21(31)20-17(23(25,26)27)7-4-8-18(20)24/h3-11,14H,12H2,1-2H3,(H,29,31)
InChIKeyHVWJZFMQLAXBNI-UHFFFAOYSA-N
XLogP4.78
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide (CID 123739623) is 2-fluoro-N-[3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide is Cc1cccc(S(=O)(=O)N2CC(C)Oc3ncc(NC(=O)c4c(F)cccc4C(F)(F)F)cc32)c1.
What is the InChIKey of 2-fluoro-N-[3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide?
The InChIKey is HVWJZFMQLAXBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O4S/c1-13-5-3-6-16(9-13)35(32,33)30-12-14(2)34-22-19(30)10-15(11-28-22)29-21(31)20-17(23(25,26)27)7-4-8-18(20)24/h3-11,14H,12H2,1-2H3,(H,29,31).
What are the key properties of 2-fluoro-N-[3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide?
2-fluoro-N-[3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide has a molecular weight of 509.48 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-methyl-1-(3-methylphenyl)sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 123739623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).