N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-(3-methyl-2-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C23H17F4N3O4 — CID 71144657

IUPACN-[[3-fluoro-4-(trifluoromethoxy)phenyl]-(3-methyl-2-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCc1cccnc1C(NC(=O)c1ccc2c(c1)OCC(=O)N2)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C23H17F4N3O4/c1-12-3-2-8-28-20(12)21(13-5-7-17(15(24)9-13)34-23(25,26)27)30-22(32)14-4-6-16-18(10-14)33-11-19(31)29-16/h2-10,21H,11H2,1H3,(H,29,31)(H,30,32)
InChIKeyMYQUYWRMGIFMGK-UHFFFAOYSA-N
MW475.40 g/mol
LogP4.28
Rot. Bonds5

About N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-(3-methyl-2-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-(3-methyl-2-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 71144657) has the molecular formula C23H17F4N3O4 and a molecular weight of 475.40 g/mol. Its IUPAC name is N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-(3-methyl-2-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(trifluoromethoxy)phenyl]-(3-methyl-2-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID71144657
Molecular FormulaC23H17F4N3O4
Molecular Weight475.40 g/mol
Exact Mass475.12
IUPAC NameN-[[3-fluoro-4-(trifluoromethoxy)phenyl]-(3-methyl-2-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCc1cccnc1C(NC(=O)c1ccc2c(c1)OCC(=O)N2)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C23H17F4N3O4/c1-12-3-2-8-28-20(12)21(13-5-7-17(15(24)9-13)34-23(25,26)27)30-22(32)14-4-6-16-18(10-14)33-11-19(31)29-16/h2-10,21H,11H2,1H3,(H,29,31)(H,30,32)
InChIKeyMYQUYWRMGIFMGK-UHFFFAOYSA-N
XLogP4.28
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-(3-methyl-2-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-(3-methyl-2-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 71144657) is N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-(3-methyl-2-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-(3-methyl-2-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-(3-methyl-2-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is Cc1cccnc1C(NC(=O)c1ccc2c(c1)OCC(=O)N2)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-(3-methyl-2-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is MYQUYWRMGIFMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N3O4/c1-12-3-2-8-28-20(12)21(13-5-7-17(15(24)9-13)34-23(25,26)27)30-22(32)14-4-6-16-18(10-14)33-11-19(31)29-16/h2-10,21H,11H2,1H3,(H,29,31)(H,30,32).
What are the key properties of N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-(3-methyl-2-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-(3-methyl-2-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 475.40 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-(3-methyl-2-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 71144657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).