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

C34H26F9NO4S — CID 118217682

IUPAC1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C34H26F9NO4S/c35-25-13-15-26(16-14-25)49(46,47)31(17-18-44(21-31)30(45)19-22-5-2-1-3-6-22)23-9-11-24(12-10-23)32(33(38,39)40,34(41,42)43)48-20-27-28(36)7-4-8-29(27)37/h1-16H,17-21H2
InChIKeyFKTABENIRKCKIL-UHFFFAOYSA-N
MW715.63 g/mol
LogP7.78
Rot. Bonds9

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

1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-phenylethanone (PubChem CID 118217682) has the molecular formula C34H26F9NO4S and a molecular weight of 715.63 g/mol. Its IUPAC name is 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-phenylethanone
PubChem CID118217682
Molecular FormulaC34H26F9NO4S
Molecular Weight715.63 g/mol
Exact Mass715.14
IUPAC Name1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C34H26F9NO4S/c35-25-13-15-26(16-14-25)49(46,47)31(17-18-44(21-31)30(45)19-22-5-2-1-3-6-22)23-9-11-24(12-10-23)32(33(38,39)40,34(41,42)43)48-20-27-28(36)7-4-8-29(27)37/h1-16H,17-21H2
InChIKeyFKTABENIRKCKIL-UHFFFAOYSA-N
XLogP7.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.63
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-phenylethanone (CID 118217682) is 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)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 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is FKTABENIRKCKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F9NO4S/c35-25-13-15-26(16-14-25)49(46,47)31(17-18-44(21-31)30(45)19-22-5-2-1-3-6-22)23-9-11-24(12-10-23)32(33(38,39)40,34(41,42)43)48-20-27-28(36)7-4-8-29(27)37/h1-16H,17-21H2.
What are the key properties of 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-phenylethanone?
1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 715.63 g/mol, XLogP of 7.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 118217682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).