3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]cyclopentan-1-amine

C35H30F9NO3S — CID 144882196

About 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]cyclopentan-1-amine

3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]cyclopentan-1-amine (PubChem CID 144882196) has the molecular formula C35H30F9NO3S and a molecular weight of 715.68 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-[(4-methylphenyl)methyl]cyclopentan-1-amine.

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-[(4-methylphenyl)methyl]cyclopentan-1-amine
• PubChem CID: 144882196
• Molecular Formula: C35H30F9NO3S
• Molecular Weight: 715.68 g/mol
• Exact Mass: 715.18
• IUPAC Name: 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]cyclopentan-1-amine
• SMILES: Cc1ccc(CNC2CCC(c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)cc1
• InChI: InChI=1S/C35H30F9NO3S/c1-22-5-7-23(8-6-22)20-45-27-17-18-32(19-27,49(46,47)28-15-13-26(36)14-16-28)24-9-11-25(12-10-24)33(34(39,40)41,35(42,43)44)48-21-29-30(37)3-2-4-31(29)38/h2-16,27,45H,17-21H2,1H3
• InChIKey: GFDARZAFRFHQRO-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.68
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(4-methylphenyl)methyl]cyclopentan-1-amine?

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-[(4-methylphenyl)methyl]cyclopentan-1-amine (CID 144882196) is 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]cyclopentan-1-amine.

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-[(4-methylphenyl)methyl]cyclopentan-1-amine?

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-[(4-methylphenyl)methyl]cyclopentan-1-amine is Cc1ccc(CNC2CCC(c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)cc1.

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-[(4-methylphenyl)methyl]cyclopentan-1-amine?

The InChIKey is GFDARZAFRFHQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F9NO3S/c1-22-5-7-23(8-6-22)20-45-27-17-18-32(19-27,49(46,47)28-15-13-26(36)14-16-28)24-9-11-25(12-10-24)33(34(39,40)41,35(42,43)44)48-21-29-30(37)3-2-4-31(29)38/h2-16,27,45H,17-21H2,1H3.

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-[(4-methylphenyl)methyl]cyclopentan-1-amine?

3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]cyclopentan-1-amine has a molecular weight of 715.68 g/mol, XLogP of 8.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 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-[(4-methylphenyl)methyl]cyclopentan-1-amine is sourced from PubChem (CID 144882196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).