3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid

C30H26F6N2O6S — CID 166453018

About 3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 166453018) has the molecular formula C30H26F6N2O6S and a molecular weight of 656.60 g/mol. Its IUPAC name is 3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 166453018
• Molecular Formula: C30H26F6N2O6S
• Molecular Weight: 656.60 g/mol
• Exact Mass: 656.14
• IUPAC Name: 3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: CN(C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc2O1)C12CC(C(=O)O)(C1)C2
• InChI: InChI=1S/C30H26F6N2O6S/c1-37(29-14-28(15-29,16-29)26(39)40)12-22-13-38(45(41,42)23-4-2-3-19(10-23)30(34,35)36)24-9-17(5-6-25(24)43-22)18-7-20(31)11-21(8-18)44-27(32)33/h2-11,22,27H,12-16H2,1H3,(H,39,40)/t22-,28?,29?/m0/s1
• InChIKey: DYMWLIGWIGEAIO-LWJVVSBASA-N
• XLogP: 6.01
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.60
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of 3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 166453018) is 3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for 3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for 3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid is CN(C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc2O1)C12CC(C(=O)O)(C1)C2.

What is the InChIKey of 3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is DYMWLIGWIGEAIO-LWJVVSBASA-N. The full InChI is InChI=1S/C30H26F6N2O6S/c1-37(29-14-28(15-29,16-29)26(39)40)12-22-13-38(45(41,42)23-4-2-3-19(10-23)30(34,35)36)24-9-17(5-6-25(24)43-22)18-7-20(31)11-21(8-18)44-27(32)33/h2-11,22,27H,12-16H2,1H3,(H,39,40)/t22-,28?,29?/m0/s1.

What are the key properties of 3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid?

3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 656.60 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 166453018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).