N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutan-1-amine

C33H26F9NO3S — CID 118220796

About N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutan-1-amine

N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutan-1-amine (PubChem CID 118220796) has the molecular formula C33H26F9NO3S and a molecular weight of 687.62 g/mol. Its IUPAC name is N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutan-1-amine.

Molecular Properties

• Compound Name: N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutan-1-amine
• PubChem CID: 118220796
• Molecular Formula: C33H26F9NO3S
• Molecular Weight: 687.62 g/mol
• Exact Mass: 687.15
• IUPAC Name: N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutan-1-amine
• SMILES: O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CC(NCc2ccccc2)C1
• InChI: InChI=1S/C33H26F9NO3S/c34-24-13-15-26(16-14-24)47(44,45)30(17-25(18-30)43-19-21-5-2-1-3-6-21)22-9-11-23(12-10-22)31(32(37,38)39,33(40,41)42)46-20-27-28(35)7-4-8-29(27)36/h1-16,25,43H,17-20H2
• InChIKey: LWPHDVOBDNRQDV-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.62
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutan-1-amine?

The IUPAC name of N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutan-1-amine (CID 118220796) is N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutan-1-amine.

What is the SMILES notation for N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutan-1-amine?

The canonical SMILES for N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutan-1-amine is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CC(NCc2ccccc2)C1.

What is the InChIKey of N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutan-1-amine?

The InChIKey is LWPHDVOBDNRQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F9NO3S/c34-24-13-15-26(16-14-24)47(44,45)30(17-25(18-30)43-19-21-5-2-1-3-6-21)22-9-11-23(12-10-22)31(32(37,38)39,33(40,41)42)46-20-27-28(35)7-4-8-29(27)36/h1-16,25,43H,17-20H2.

What are the key properties of N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutan-1-amine?

N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutan-1-amine has a molecular weight of 687.62 g/mol, XLogP of 8.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylcyclobutan-1-amine is sourced from PubChem (CID 118220796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).