methyl 4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate

C35H26F9NO6S — CID 118217681

IUPACmethyl 4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C35H26F9NO6S/c1-50-31(47)22-7-5-21(6-8-22)30(46)45-18-17-32(20-45,52(48,49)26-15-13-25(36)14-16-26)23-9-11-24(12-10-23)33(34(39,40)41,35(42,43)44)51-19-27-28(37)3-2-4-29(27)38/h2-16H,17-20H2,1H3/t32-/m0/s1
InChIKeyRRCKIOCZBJJSMO-YTTGMZPUSA-N
MW759.64 g/mol
LogP7.64
Rot. Bonds9

About methyl 4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate

methyl 4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate (PubChem CID 118217681) has the molecular formula C35H26F9NO6S and a molecular weight of 759.64 g/mol. Its IUPAC name is methyl 4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate
PubChem CID118217681
Molecular FormulaC35H26F9NO6S
Molecular Weight759.64 g/mol
Exact Mass759.13
IUPAC Namemethyl 4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C35H26F9NO6S/c1-50-31(47)22-7-5-21(6-8-22)30(46)45-18-17-32(20-45,52(48,49)26-15-13-25(36)14-16-26)23-9-11-24(12-10-23)33(34(39,40)41,35(42,43)44)51-19-27-28(37)3-2-4-29(27)38/h2-16H,17-20H2,1H3/t32-/m0/s1
InChIKeyRRCKIOCZBJJSMO-YTTGMZPUSA-N
XLogP7.64
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.64
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate (CID 118217681) is methyl 4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of methyl 4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate?
The InChIKey is RRCKIOCZBJJSMO-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H26F9NO6S/c1-50-31(47)22-7-5-21(6-8-22)30(46)45-18-17-32(20-45,52(48,49)26-15-13-25(36)14-16-26)23-9-11-24(12-10-23)33(34(39,40)41,35(42,43)44)51-19-27-28(37)3-2-4-29(27)38/h2-16H,17-20H2,1H3/t32-/m0/s1.
What are the key properties of methyl 4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate?
methyl 4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate has a molecular weight of 759.64 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]benzoate is sourced from PubChem (CID 118217681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).