3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-(2-hydroxy-2-methylpropyl)cyclobutane-1-carboxamide

C31H28F9NO5S — CID 118220768

About 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-(2-hydroxy-2-methylpropyl)cyclobutane-1-carboxamide

3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-(2-hydroxy-2-methylpropyl)cyclobutane-1-carboxamide (PubChem CID 118220768) has the molecular formula C31H28F9NO5S and a molecular weight of 697.62 g/mol. Its IUPAC name is 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-(2-hydroxy-2-methylpropyl)cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-(2-hydroxy-2-methylpropyl)cyclobutane-1-carboxamide
• PubChem CID: 118220768
• Molecular Formula: C31H28F9NO5S
• Molecular Weight: 697.62 g/mol
• Exact Mass: 697.15
• IUPAC Name: 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-(2-hydroxy-2-methylpropyl)cyclobutane-1-carboxamide
• SMILES: CC(C)(O)CNC(=O)C1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
• InChI: InChI=1S/C31H28F9NO5S/c1-27(2,43)17-41-26(42)18-14-28(15-18,47(44,45)22-12-10-21(32)11-13-22)19-6-8-20(9-7-19)29(30(35,36)37,31(38,39)40)46-16-23-24(33)4-3-5-25(23)34/h3-13,18,43H,14-17H2,1-2H3,(H,41,42)
• InChIKey: DJGXDXNHLUSSCI-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.62
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-(2-hydroxy-2-methylpropyl)cyclobutane-1-carboxamide?

The IUPAC name of 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-(2-hydroxy-2-methylpropyl)cyclobutane-1-carboxamide (CID 118220768) is 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-(2-hydroxy-2-methylpropyl)cyclobutane-1-carboxamide.

What is the SMILES notation for 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-(2-hydroxy-2-methylpropyl)cyclobutane-1-carboxamide?

The canonical SMILES for 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-(2-hydroxy-2-methylpropyl)cyclobutane-1-carboxamide is CC(C)(O)CNC(=O)C1CC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.

What is the InChIKey of 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-(2-hydroxy-2-methylpropyl)cyclobutane-1-carboxamide?

The InChIKey is DJGXDXNHLUSSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F9NO5S/c1-27(2,43)17-41-26(42)18-14-28(15-18,47(44,45)22-12-10-21(32)11-13-22)19-6-8-20(9-7-19)29(30(35,36)37,31(38,39)40)46-16-23-24(33)4-3-5-25(23)34/h3-13,18,43H,14-17H2,1-2H3,(H,41,42).

What are the key properties of 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-(2-hydroxy-2-methylpropyl)cyclobutane-1-carboxamide?

3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-(2-hydroxy-2-methylpropyl)cyclobutane-1-carboxamide has a molecular weight of 697.62 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-(2-hydroxy-2-methylpropyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 118220768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).