4-[(7S)-7-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-5,6-dihydro-4H-oxazepin-3-yl]-2-methyl-N-(1-methylsulfonylazetidin-3-yl)benzamide

C26H24F9N3O4S — CID 156794417

About 4-[(7S)-7-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-5,6-dihydro-4H-oxazepin-3-yl]-2-methyl-N-(1-methylsulfonylazetidin-3-yl)benzamide

4-[(7S)-7-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-5,6-dihydro-4H-oxazepin-3-yl]-2-methyl-N-(1-methylsulfonylazetidin-3-yl)benzamide (PubChem CID 156794417) has the molecular formula C26H24F9N3O4S and a molecular weight of 645.54 g/mol. Its IUPAC name is 4-[(7S)-7-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-5,6-dihydro-4H-oxazepin-3-yl]-2-methyl-N-(1-methylsulfonylazetidin-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(7S)-7-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-5,6-dihydro-4H-oxazepin-3-yl]-2-methyl-N-(1-methylsulfonylazetidin-3-yl)benzamide
• PubChem CID: 156794417
• Molecular Formula: C26H24F9N3O4S
• Molecular Weight: 645.54 g/mol
• Exact Mass: 645.13
• IUPAC Name: 4-[(7S)-7-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-5,6-dihydro-4H-oxazepin-3-yl]-2-methyl-N-(1-methylsulfonylazetidin-3-yl)benzamide
• SMILES: Cc1cc(C2=NO[C@@](c3cc(C(F)(F)F)cc(C(F)F)c3F)(C(F)(F)F)CCC2)ccc1C(=O)NC1CN(S(C)(=O)=O)C1
• InChI: InChI=1S/C26H24F9N3O4S/c1-13-8-14(5-6-17(13)23(39)36-16-11-38(12-16)43(2,40)41)20-4-3-7-24(42-37-20,26(33,34)35)19-10-15(25(30,31)32)9-18(21(19)27)22(28)29/h5-6,8-10,16,22H,3-4,7,11-12H2,1-2H3,(H,36,39)/t24-/m0/s1
• InChIKey: QOYJFKYJFCAEBC-DEOSSOPVSA-N
• XLogP: 5.83
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.54
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-7-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-5,6-dihydro-4H-oxazepin-3-yl]-2-methyl-N-(1-methylsulfonylazetidin-3-yl)benzamide?

The IUPAC name of 4-[(7S)-7-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-5,6-dihydro-4H-oxazepin-3-yl]-2-methyl-N-(1-methylsulfonylazetidin-3-yl)benzamide (CID 156794417) is 4-[(7S)-7-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-5,6-dihydro-4H-oxazepin-3-yl]-2-methyl-N-(1-methylsulfonylazetidin-3-yl)benzamide.

What is the SMILES notation for 4-[(7S)-7-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-5,6-dihydro-4H-oxazepin-3-yl]-2-methyl-N-(1-methylsulfonylazetidin-3-yl)benzamide?

The canonical SMILES for 4-[(7S)-7-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-5,6-dihydro-4H-oxazepin-3-yl]-2-methyl-N-(1-methylsulfonylazetidin-3-yl)benzamide is Cc1cc(C2=NO[C@@](c3cc(C(F)(F)F)cc(C(F)F)c3F)(C(F)(F)F)CCC2)ccc1C(=O)NC1CN(S(C)(=O)=O)C1.

What is the InChIKey of 4-[(7S)-7-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-5,6-dihydro-4H-oxazepin-3-yl]-2-methyl-N-(1-methylsulfonylazetidin-3-yl)benzamide?

The InChIKey is QOYJFKYJFCAEBC-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24F9N3O4S/c1-13-8-14(5-6-17(13)23(39)36-16-11-38(12-16)43(2,40)41)20-4-3-7-24(42-37-20,26(33,34)35)19-10-15(25(30,31)32)9-18(21(19)27)22(28)29/h5-6,8-10,16,22H,3-4,7,11-12H2,1-2H3,(H,36,39)/t24-/m0/s1.

What are the key properties of 4-[(7S)-7-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-5,6-dihydro-4H-oxazepin-3-yl]-2-methyl-N-(1-methylsulfonylazetidin-3-yl)benzamide?

4-[(7S)-7-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-5,6-dihydro-4H-oxazepin-3-yl]-2-methyl-N-(1-methylsulfonylazetidin-3-yl)benzamide has a molecular weight of 645.54 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7S)-7-[3-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)phenyl]-7-(trifluoromethyl)-5,6-dihydro-4H-oxazepin-3-yl]-2-methyl-N-(1-methylsulfonylazetidin-3-yl)benzamide is sourced from PubChem (CID 156794417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).