1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

C35H32F10N2O6S — CID 118218348

IUPAC1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CC[C@](c3ccc(C(OCc4ccccc4OC(F)(F)F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C35H32F10N2O6S/c1-22(48)46-17-14-23(15-18-46)30(49)47-19-16-31(21-47,54(50,51)28-12-10-27(36)11-13-28)25-6-8-26(9-7-25)32(33(37,38)39,34(40,41)42)52-20-24-4-2-3-5-29(24)53-35(43,44)45/h2-13,23H,14-21H2,1H3/t31-/m0/s1
InChIKeyAADMRFTUHJJWQK-HKBQPEDESA-N
MW798.70 g/mol
LogP7.42
Rot. Bonds9

About 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone

1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 118218348) has the molecular formula C35H32F10N2O6S and a molecular weight of 798.70 g/mol. Its IUPAC name is 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID118218348
Molecular FormulaC35H32F10N2O6S
Molecular Weight798.70 g/mol
Exact Mass798.18
IUPAC Name1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CC[C@](c3ccc(C(OCc4ccccc4OC(F)(F)F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C35H32F10N2O6S/c1-22(48)46-17-14-23(15-18-46)30(49)47-19-16-31(21-47,54(50,51)28-12-10-27(36)11-13-28)25-6-8-26(9-7-25)32(33(37,38)39,34(40,41)42)52-20-24-4-2-3-5-29(24)53-35(43,44)45/h2-13,23H,14-21H2,1H3/t31-/m0/s1
InChIKeyAADMRFTUHJJWQK-HKBQPEDESA-N
XLogP7.42
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.70
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (CID 118218348) is 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CC[C@](c3ccc(C(OCc4ccccc4OC(F)(F)F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is AADMRFTUHJJWQK-HKBQPEDESA-N. The full InChI is InChI=1S/C35H32F10N2O6S/c1-22(48)46-17-14-23(15-18-46)30(49)47-19-16-31(21-47,54(50,51)28-12-10-27(36)11-13-28)25-6-8-26(9-7-25)32(33(37,38)39,34(40,41)42)52-20-24-4-2-3-5-29(24)53-35(43,44)45/h2-13,23H,14-21H2,1H3/t31-/m0/s1.
What are the key properties of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 798.70 g/mol, XLogP of 7.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118218348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).