[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanone

C33H24F9NO4S — CID 118217677

IUPAC[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C33H24F9NO4S/c34-24-13-15-25(16-14-24)48(45,46)30(17-18-43(20-30)29(44)21-5-2-1-3-6-21)22-9-11-23(12-10-22)31(32(37,38)39,33(40,41)42)47-19-26-27(35)7-4-8-28(26)36/h1-16H,17-20H2
InChIKeyBNBWZAHLRKWBFS-UHFFFAOYSA-N
MW701.61 g/mol
LogP7.86
Rot. Bonds8

About [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanone

[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanone (PubChem CID 118217677) has the molecular formula C33H24F9NO4S and a molecular weight of 701.61 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)sulfonylpyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanone
PubChem CID118217677
Molecular FormulaC33H24F9NO4S
Molecular Weight701.61 g/mol
Exact Mass701.13
IUPAC Name[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C33H24F9NO4S/c34-24-13-15-25(16-14-24)48(45,46)30(17-18-43(20-30)29(44)21-5-2-1-3-6-21)22-9-11-23(12-10-22)31(32(37,38)39,33(40,41)42)47-19-26-27(35)7-4-8-28(26)36/h1-16H,17-20H2
InChIKeyBNBWZAHLRKWBFS-UHFFFAOYSA-N
XLogP7.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.61
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanone with MolForge

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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)sulfonylpyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanone (CID 118217677) is [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanone.
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)sulfonylpyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
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)sulfonylpyrrolidin-1-yl]-phenylmethanone?
The InChIKey is BNBWZAHLRKWBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F9NO4S/c34-24-13-15-25(16-14-24)48(45,46)30(17-18-43(20-30)29(44)21-5-2-1-3-6-21)22-9-11-23(12-10-22)31(32(37,38)39,33(40,41)42)47-19-26-27(35)7-4-8-28(26)36/h1-16H,17-20H2.
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)sulfonylpyrrolidin-1-yl]-phenylmethanone?
[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-phenylmethanone has a molecular weight of 701.61 g/mol, XLogP of 7.86, 8 rotatable bonds, 0 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)sulfonylpyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 118217677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).