2-methyl-N-[4-[6-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide

C27H19F3N4O3 — CID 46091286

IUPAC2-methyl-N-[4-[6-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(-c2cccc(-c3ccc4c(c3)NC(=O)CO4)n2)cc1
InChIInChI=1S/C27H19F3N4O3/c1-15-19(10-12-24(31-15)27(28,29)30)26(36)32-18-8-5-16(6-9-18)20-3-2-4-21(33-20)17-7-11-23-22(13-17)34-25(35)14-37-23/h2-13H,14H2,1H3,(H,32,36)(H,34,35)
InChIKeyFSZWDFCLLJCWFT-UHFFFAOYSA-N
MW504.47 g/mol
LogP5.72
Rot. Bonds4

About 2-methyl-N-[4-[6-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide

2-methyl-N-[4-[6-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 46091286) has the molecular formula C27H19F3N4O3 and a molecular weight of 504.47 g/mol. Its IUPAC name is 2-methyl-N-[4-[6-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[4-[6-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID46091286
Molecular FormulaC27H19F3N4O3
Molecular Weight504.47 g/mol
Exact Mass504.14
IUPAC Name2-methyl-N-[4-[6-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(-c2cccc(-c3ccc4c(c3)NC(=O)CO4)n2)cc1
InChIInChI=1S/C27H19F3N4O3/c1-15-19(10-12-24(31-15)27(28,29)30)26(36)32-18-8-5-16(6-9-18)20-3-2-4-21(33-20)17-7-11-23-22(13-17)34-25(35)14-37-23/h2-13H,14H2,1H3,(H,32,36)(H,34,35)
InChIKeyFSZWDFCLLJCWFT-UHFFFAOYSA-N
XLogP5.72
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[6-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-methyl-N-[4-[6-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 46091286) is 2-methyl-N-[4-[6-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[4-[6-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[4-[6-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(-c2cccc(-c3ccc4c(c3)NC(=O)CO4)n2)cc1.
What is the InChIKey of 2-methyl-N-[4-[6-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is FSZWDFCLLJCWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4O3/c1-15-19(10-12-24(31-15)27(28,29)30)26(36)32-18-8-5-16(6-9-18)20-3-2-4-21(33-20)17-7-11-23-22(13-17)34-25(35)14-37-23/h2-13H,14H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 2-methyl-N-[4-[6-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
2-methyl-N-[4-[6-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 504.47 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[6-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 46091286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).