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

C33H30F9NO5S — CID 118220761

About 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)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-(oxan-4-ylmethyl)cyclobutane-1-carboxamide (PubChem CID 118220761) has the molecular formula C33H30F9NO5S and a molecular weight of 723.65 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-(oxan-4-ylmethyl)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-(oxan-4-ylmethyl)cyclobutane-1-carboxamide
• PubChem CID: 118220761
• Molecular Formula: C33H30F9NO5S
• Molecular Weight: 723.65 g/mol
• Exact Mass: 723.17
• IUPAC Name: 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)cyclobutane-1-carboxamide
• SMILES: O=C(NCC1CCOCC1)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/C33H30F9NO5S/c34-24-8-10-25(11-9-24)49(45,46)30(16-21(17-30)29(44)43-18-20-12-14-47-15-13-20)22-4-6-23(7-5-22)31(32(37,38)39,33(40,41)42)48-19-26-27(35)2-1-3-28(26)36/h1-11,20-21H,12-19H2,(H,43,44)
• InChIKey: MFHPXZXZJBRBNR-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.65
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
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-(oxan-4-ylmethyl)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-(oxan-4-ylmethyl)cyclobutane-1-carboxamide (CID 118220761) is 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)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-(oxan-4-ylmethyl)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-(oxan-4-ylmethyl)cyclobutane-1-carboxamide is O=C(NCC1CCOCC1)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-(oxan-4-ylmethyl)cyclobutane-1-carboxamide?

The InChIKey is MFHPXZXZJBRBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F9NO5S/c34-24-8-10-25(11-9-24)49(45,46)30(16-21(17-30)29(44)43-18-20-12-14-47-15-13-20)22-4-6-23(7-5-22)31(32(37,38)39,33(40,41)42)48-19-26-27(35)2-1-3-28(26)36/h1-11,20-21H,12-19H2,(H,43,44).

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-(oxan-4-ylmethyl)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-(oxan-4-ylmethyl)cyclobutane-1-carboxamide has a molecular weight of 723.65 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 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-(oxan-4-ylmethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 118220761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).