propan-2-yl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate

C30H26F9NO5S — CID 118217698

IUPACpropan-2-yl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C30H26F9NO5S/c1-18(2)45-26(41)40-15-14-27(17-40,46(42,43)22-12-10-21(31)11-13-22)19-6-8-20(9-7-19)28(29(34,35)36,30(37,38)39)44-16-23-24(32)4-3-5-25(23)33/h3-13,18H,14-17H2,1-2H3
InChIKeyMTONLKUQYTWONS-UHFFFAOYSA-N
MW683.59 g/mol
LogP7.56
Rot. Bonds8

About propan-2-yl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate

propan-2-yl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate (PubChem CID 118217698) has the molecular formula C30H26F9NO5S and a molecular weight of 683.59 g/mol. Its IUPAC name is propan-2-yl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
PubChem CID118217698
Molecular FormulaC30H26F9NO5S
Molecular Weight683.59 g/mol
Exact Mass683.14
IUPAC Namepropan-2-yl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C30H26F9NO5S/c1-18(2)45-26(41)40-15-14-27(17-40,46(42,43)22-12-10-21(31)11-13-22)19-6-8-20(9-7-19)28(29(34,35)36,30(37,38)39)44-16-23-24(32)4-3-5-25(23)33/h3-13,18H,14-17H2,1-2H3
InChIKeyMTONLKUQYTWONS-UHFFFAOYSA-N
XLogP7.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.59
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate (CID 118217698) is propan-2-yl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate is CC(C)OC(=O)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 propan-2-yl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
The InChIKey is MTONLKUQYTWONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F9NO5S/c1-18(2)45-26(41)40-15-14-27(17-40,46(42,43)22-12-10-21(31)11-13-22)19-6-8-20(9-7-19)28(29(34,35)36,30(37,38)39)44-16-23-24(32)4-3-5-25(23)33/h3-13,18H,14-17H2,1-2H3.
What are the key properties of propan-2-yl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate?
propan-2-yl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate has a molecular weight of 683.59 g/mol, XLogP of 7.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 118217698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).