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

C30H27F9N2O4S — CID 118218266

IUPAC2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C30H27F9N2O4S/c1-2-40-26(42)16-41-15-14-27(18-41,46(43,44)22-12-10-21(31)11-13-22)19-6-8-20(9-7-19)28(29(34,35)36,30(37,38)39)45-17-23-24(32)4-3-5-25(23)33/h3-13H,2,14-18H2,1H3,(H,40,42)
InChIKeyLGBFBKFZXKFNCO-UHFFFAOYSA-N
MW682.61 g/mol
LogP6.15
Rot. Bonds10

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

2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-ethylacetamide (PubChem CID 118218266) has the molecular formula C30H27F9N2O4S and a molecular weight of 682.61 g/mol. Its IUPAC name is 2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-ethylacetamide
PubChem CID118218266
Molecular FormulaC30H27F9N2O4S
Molecular Weight682.61 g/mol
Exact Mass682.15
IUPAC Name2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C30H27F9N2O4S/c1-2-40-26(42)16-41-15-14-27(18-41,46(43,44)22-12-10-21(31)11-13-22)19-6-8-20(9-7-19)28(29(34,35)36,30(37,38)39)45-17-23-24(32)4-3-5-25(23)33/h3-13H,2,14-18H2,1H3,(H,40,42)
InChIKeyLGBFBKFZXKFNCO-UHFFFAOYSA-N
XLogP6.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.61
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-ethylacetamide (CID 118218266) is 2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-ethylacetamide is CCNC(=O)CN1CCC(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 2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-ethylacetamide?
The InChIKey is LGBFBKFZXKFNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F9N2O4S/c1-2-40-26(42)16-41-15-14-27(18-41,46(43,44)22-12-10-21(31)11-13-22)19-6-8-20(9-7-19)28(29(34,35)36,30(37,38)39)45-17-23-24(32)4-3-5-25(23)33/h3-13H,2,14-18H2,1H3,(H,40,42).
What are the key properties of 2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-ethylacetamide?
2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-ethylacetamide has a molecular weight of 682.61 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-N-ethylacetamide is sourced from PubChem (CID 118218266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).