4,4,4-trifluoro-N-[8-fluoro-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethyl-3-oxo-1,4-benzoxazin-7-yl]butanamide

C22H18F8N2O4 — CID 176941466

IUPAC4,4,4-trifluoro-N-[8-fluoro-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethyl-3-oxo-1,4-benzoxazin-7-yl]butanamide
SMILESCc1cc2c(c(F)c1NC(=O)CCC(F)(F)F)OC(C)C(=O)N2Cc1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C22H18F8N2O4/c1-10-7-14-19(17(24)18(10)31-16(33)5-6-21(25,26)27)35-11(2)20(34)32(14)9-12-3-4-15(13(23)8-12)36-22(28,29)30/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,31,33)
InChIKeyQWCXREQRRIAZGG-UHFFFAOYSA-N
MW526.38 g/mol
LogP5.77
Rot. Bonds6

About 4,4,4-trifluoro-N-[8-fluoro-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethyl-3-oxo-1,4-benzoxazin-7-yl]butanamide

4,4,4-trifluoro-N-[8-fluoro-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethyl-3-oxo-1,4-benzoxazin-7-yl]butanamide (PubChem CID 176941466) has the molecular formula C22H18F8N2O4 and a molecular weight of 526.38 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[8-fluoro-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethyl-3-oxo-1,4-benzoxazin-7-yl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[8-fluoro-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethyl-3-oxo-1,4-benzoxazin-7-yl]butanamide
PubChem CID176941466
Molecular FormulaC22H18F8N2O4
Molecular Weight526.38 g/mol
Exact Mass526.11
IUPAC Name4,4,4-trifluoro-N-[8-fluoro-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethyl-3-oxo-1,4-benzoxazin-7-yl]butanamide
SMILESCc1cc2c(c(F)c1NC(=O)CCC(F)(F)F)OC(C)C(=O)N2Cc1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C22H18F8N2O4/c1-10-7-14-19(17(24)18(10)31-16(33)5-6-21(25,26)27)35-11(2)20(34)32(14)9-12-3-4-15(13(23)8-12)36-22(28,29)30/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,31,33)
InChIKeyQWCXREQRRIAZGG-UHFFFAOYSA-N
XLogP5.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.38
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[8-fluoro-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethyl-3-oxo-1,4-benzoxazin-7-yl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[8-fluoro-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethyl-3-oxo-1,4-benzoxazin-7-yl]butanamide (CID 176941466) is 4,4,4-trifluoro-N-[8-fluoro-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethyl-3-oxo-1,4-benzoxazin-7-yl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[8-fluoro-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethyl-3-oxo-1,4-benzoxazin-7-yl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[8-fluoro-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethyl-3-oxo-1,4-benzoxazin-7-yl]butanamide is Cc1cc2c(c(F)c1NC(=O)CCC(F)(F)F)OC(C)C(=O)N2Cc1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of 4,4,4-trifluoro-N-[8-fluoro-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethyl-3-oxo-1,4-benzoxazin-7-yl]butanamide?
The InChIKey is QWCXREQRRIAZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F8N2O4/c1-10-7-14-19(17(24)18(10)31-16(33)5-6-21(25,26)27)35-11(2)20(34)32(14)9-12-3-4-15(13(23)8-12)36-22(28,29)30/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,31,33).
What are the key properties of 4,4,4-trifluoro-N-[8-fluoro-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethyl-3-oxo-1,4-benzoxazin-7-yl]butanamide?
4,4,4-trifluoro-N-[8-fluoro-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethyl-3-oxo-1,4-benzoxazin-7-yl]butanamide has a molecular weight of 526.38 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[8-fluoro-4-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2,6-dimethyl-3-oxo-1,4-benzoxazin-7-yl]butanamide is sourced from PubChem (CID 176941466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).