tert-butyl N-[1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-4-yl]carbamate

C38H40F9N3O6S — CID 118218331

About tert-butyl N-[1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 118218331) has the molecular formula C38H40F9N3O6S and a molecular weight of 837.80 g/mol. Its IUPAC name is tert-butyl N-[1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-4-yl]carbamate
• PubChem CID: 118218331
• Molecular Formula: C38H40F9N3O6S
• Molecular Weight: 837.80 g/mol
• Exact Mass: 837.25
• IUPAC Name: tert-butyl N-[1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-4-yl]carbamate
• SMILES: CC1(NC(=O)OC(C)(C)C)CCN(C(=O)N2CC[C@](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/C38H40F9N3O6S/c1-33(2,3)56-31(51)48-34(4)16-19-49(20-17-34)32(52)50-21-18-35(23-50,57(53,54)27-14-12-26(39)13-15-27)24-8-10-25(11-9-24)36(37(42,43)44,38(45,46)47)55-22-28-29(40)6-5-7-30(28)41/h5-15H,16-23H2,1-4H3,(H,48,51)/t35-/m0/s1
• InChIKey: CZCJMISVHSEUJP-DHUJRADRSA-N
• XLogP: 8.51
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.80
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-4-yl]carbamate (CID 118218331) is tert-butyl N-[1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-4-yl]carbamate is CC1(NC(=O)OC(C)(C)C)CCN(C(=O)N2CC[C@](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 tert-butyl N-[1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-4-yl]carbamate?

The InChIKey is CZCJMISVHSEUJP-DHUJRADRSA-N. The full InChI is InChI=1S/C38H40F9N3O6S/c1-33(2,3)56-31(51)48-34(4)16-19-49(20-17-34)32(52)50-21-18-35(23-50,57(53,54)27-14-12-26(39)13-15-27)24-8-10-25(11-9-24)36(37(42,43)44,38(45,46)47)55-22-28-29(40)6-5-7-30(28)41/h5-15H,16-23H2,1-4H3,(H,48,51)/t35-/m0/s1.

What are the key properties of tert-butyl N-[1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-4-yl]carbamate?

tert-butyl N-[1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 837.80 g/mol, XLogP of 8.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 118218331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).