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

C32H29F9N2O5S — CID 118207814

IUPAC2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(CN1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1)N1CCOCC1
InChIInChI=1S/C32H29F9N2O5S/c33-23-8-10-24(11-9-23)49(45,46)29(12-13-42(20-29)18-28(44)43-14-16-47-17-15-43)21-4-6-22(7-5-21)30(31(36,37)38,32(39,40)41)48-19-25-26(34)2-1-3-27(25)35/h1-11H,12-20H2
InChIKeyTUKLILPFNBVPTG-UHFFFAOYSA-N
MW724.64 g/mol
LogP5.87
Rot. Bonds9

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]-1-morpholin-4-ylethanone

2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 118207814) has the molecular formula C32H29F9N2O5S and a molecular weight of 724.64 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]-1-morpholin-4-ylethanone.

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]-1-morpholin-4-ylethanone
PubChem CID118207814
Molecular FormulaC32H29F9N2O5S
Molecular Weight724.64 g/mol
Exact Mass724.17
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]-1-morpholin-4-ylethanone
SMILESO=C(CN1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1)N1CCOCC1
InChIInChI=1S/C32H29F9N2O5S/c33-23-8-10-24(11-9-23)49(45,46)29(12-13-42(20-29)18-28(44)43-14-16-47-17-15-43)21-4-6-22(7-5-21)30(31(36,37)38,32(39,40)41)48-19-25-26(34)2-1-3-27(25)35/h1-11H,12-20H2
InChIKeyTUKLILPFNBVPTG-UHFFFAOYSA-N
XLogP5.87
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.64
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]-1-morpholin-4-ylethanone 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]-1-morpholin-4-ylethanone?
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]-1-morpholin-4-ylethanone (CID 118207814) 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]-1-morpholin-4-ylethanone.
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]-1-morpholin-4-ylethanone?
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]-1-morpholin-4-ylethanone is O=C(CN1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1)N1CCOCC1.
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]-1-morpholin-4-ylethanone?
The InChIKey is TUKLILPFNBVPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F9N2O5S/c33-23-8-10-24(11-9-23)49(45,46)29(12-13-42(20-29)18-28(44)43-14-16-47-17-15-43)21-4-6-22(7-5-21)30(31(36,37)38,32(39,40)41)48-19-25-26(34)2-1-3-27(25)35/h1-11H,12-20H2.
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]-1-morpholin-4-ylethanone?
2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 724.64 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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]-1-morpholin-4-ylethanone is sourced from PubChem (CID 118207814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).