1-[4-[(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-(hydroxymethyl)piperidin-1-yl]ethanone

C35H33F9N2O6S — CID 118208027

IUPAC1-[4-[(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-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CO)(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
InChIInChI=1S/C35H33F9N2O6S/c1-22(48)45-16-13-31(21-47,14-17-45)30(49)46-18-15-32(20-46,53(50,51)26-11-9-25(36)10-12-26)23-5-7-24(8-6-23)33(34(39,40)41,35(42,43)44)52-19-27-28(37)3-2-4-29(27)38/h2-12,47H,13-21H2,1H3/t32-/m0/s1
InChIKeyNTRAURVVZSHWCD-YTTGMZPUSA-N
MW780.71 g/mol
LogP6.16
Rot. Bonds9

About 1-[4-[(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-(hydroxymethyl)piperidin-1-yl]ethanone

1-[4-[(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-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 118208027) has the molecular formula C35H33F9N2O6S and a molecular weight of 780.71 g/mol. Its IUPAC name is 1-[4-[(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-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(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-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID118208027
Molecular FormulaC35H33F9N2O6S
Molecular Weight780.71 g/mol
Exact Mass780.19
IUPAC Name1-[4-[(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-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CO)(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
InChIInChI=1S/C35H33F9N2O6S/c1-22(48)45-16-13-31(21-47,14-17-45)30(49)46-18-15-32(20-46,53(50,51)26-11-9-25(36)10-12-26)23-5-7-24(8-6-23)33(34(39,40)41,35(42,43)44)52-19-27-28(37)3-2-4-29(27)38/h2-12,47H,13-21H2,1H3/t32-/m0/s1
InChIKeyNTRAURVVZSHWCD-YTTGMZPUSA-N
XLogP6.16
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.71
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(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-(hydroxymethyl)piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(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-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(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-(hydroxymethyl)piperidin-1-yl]ethanone (CID 118208027) is 1-[4-[(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-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(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-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(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-(hydroxymethyl)piperidin-1-yl]ethanone is CC(=O)N1CCC(CO)(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 1-[4-[(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-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is NTRAURVVZSHWCD-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H33F9N2O6S/c1-22(48)45-16-13-31(21-47,14-17-45)30(49)46-18-15-32(20-46,53(50,51)26-11-9-25(36)10-12-26)23-5-7-24(8-6-23)33(34(39,40)41,35(42,43)44)52-19-27-28(37)3-2-4-29(27)38/h2-12,47H,13-21H2,1H3/t32-/m0/s1.
What are the key properties of 1-[4-[(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-(hydroxymethyl)piperidin-1-yl]ethanone?
1-[4-[(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-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 780.71 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(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-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 118208027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).