methyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate

C29H24F9NO5S — CID 118219106

About methyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate

methyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate (PubChem CID 118219106) has the molecular formula C29H24F9NO5S and a molecular weight of 669.56 g/mol. Its IUPAC name is methyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate
• PubChem CID: 118219106
• Molecular Formula: C29H24F9NO5S
• Molecular Weight: 669.56 g/mol
• Exact Mass: 669.12
• IUPAC Name: methyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
• InChI: InChI=1S/C29H24F9NO5S/c1-43-25(40)39-15-13-26(14-16-39,45(41,42)21-11-9-20(30)10-12-21)18-5-7-19(8-6-18)27(28(33,34)35,29(36,37)38)44-17-22-23(31)3-2-4-24(22)32/h2-12H,13-17H2,1H3
• InChIKey: HEPMKKUDGQUYCO-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.56
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate?

The IUPAC name of methyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate (CID 118219106) is methyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate?

The canonical SMILES for methyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate is COC(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1.

What is the InChIKey of methyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate?

The InChIKey is HEPMKKUDGQUYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F9NO5S/c1-43-25(40)39-15-13-26(14-16-39,45(41,42)21-11-9-20(30)10-12-21)18-5-7-19(8-6-18)27(28(33,34)35,29(36,37)38)44-17-22-23(31)3-2-4-24(22)32/h2-12H,13-17H2,1H3.

What are the key properties of methyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate?

methyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate has a molecular weight of 669.56 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 118219106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).