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

C33H30F8N2O5S — CID 118217829

IUPAC1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-fluorophenoxy)propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CC[C@](c3ccc(C(Oc4ccc(F)cc4)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C33H30F8N2O5S/c1-21(44)42-17-14-22(15-18-42)29(45)43-19-16-30(20-43,49(46,47)28-12-8-26(35)9-13-28)23-2-4-24(5-3-23)31(32(36,37)38,33(39,40)41)48-27-10-6-25(34)7-11-27/h2-13,22H,14-20H2,1H3/t30-/m0/s1
InChIKeyIHVPKNFLKUJYPL-PMERELPUSA-N
MW718.66 g/mol
LogP6.52
Rot. Bonds7

About 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-fluorophenoxy)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-(4-fluorophenoxy)propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 118217829) has the molecular formula C33H30F8N2O5S and a molecular weight of 718.66 g/mol. Its IUPAC name is 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-fluorophenoxy)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-(4-fluorophenoxy)propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID118217829
Molecular FormulaC33H30F8N2O5S
Molecular Weight718.66 g/mol
Exact Mass718.17
IUPAC Name1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-fluorophenoxy)propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(=O)N2CC[C@](c3ccc(C(Oc4ccc(F)cc4)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C33H30F8N2O5S/c1-21(44)42-17-14-22(15-18-42)29(45)43-19-16-30(20-43,49(46,47)28-12-8-26(35)9-13-28)23-2-4-24(5-3-23)31(32(36,37)38,33(39,40)41)48-27-10-6-25(34)7-11-27/h2-13,22H,14-20H2,1H3/t30-/m0/s1
InChIKeyIHVPKNFLKUJYPL-PMERELPUSA-N
XLogP6.52
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.66
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-fluorophenoxy)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-(4-fluorophenoxy)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-(4-fluorophenoxy)propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (CID 118217829) is 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-fluorophenoxy)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-(4-fluorophenoxy)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-(4-fluorophenoxy)propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(=O)N2CC[C@](c3ccc(C(Oc4ccc(F)cc4)(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-(4-fluorophenoxy)propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is IHVPKNFLKUJYPL-PMERELPUSA-N. The full InChI is InChI=1S/C33H30F8N2O5S/c1-21(44)42-17-14-22(15-18-42)29(45)43-19-16-30(20-43,49(46,47)28-12-8-26(35)9-13-28)23-2-4-24(5-3-23)31(32(36,37)38,33(39,40)41)48-27-10-6-25(34)7-11-27/h2-13,22H,14-20H2,1H3/t30-/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-(4-fluorophenoxy)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-(4-fluorophenoxy)propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 718.66 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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-(4-fluorophenoxy)propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118217829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).