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

C34H33F7N2O6S — CID 118218345

IUPAC1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenoxy)propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(OC(c2ccc([C@]3(S(=O)(=O)c4ccc(F)cc4)CCN(C(=O)C4CCN(C(C)=O)CC4)C3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C34H33F7N2O6S/c1-22(44)42-18-15-23(16-19-42)30(45)43-20-17-31(21-43,50(46,47)29-13-7-26(35)8-14-29)24-3-5-25(6-4-24)32(33(36,37)38,34(39,40)41)49-28-11-9-27(48-2)10-12-28/h3-14,23H,15-21H2,1-2H3/t31-/m0/s1
InChIKeyRPMXVBOPIKBTPZ-HKBQPEDESA-N
MW730.70 g/mol
LogP6.39
Rot. Bonds8

About 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenoxy)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-methoxyphenoxy)propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (PubChem CID 118218345) has the molecular formula C34H33F7N2O6S and a molecular weight of 730.70 g/mol. Its IUPAC name is 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenoxy)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-methoxyphenoxy)propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
PubChem CID118218345
Molecular FormulaC34H33F7N2O6S
Molecular Weight730.70 g/mol
Exact Mass730.19
IUPAC Name1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenoxy)propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(OC(c2ccc([C@]3(S(=O)(=O)c4ccc(F)cc4)CCN(C(=O)C4CCN(C(C)=O)CC4)C3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C34H33F7N2O6S/c1-22(44)42-18-15-23(16-19-42)30(45)43-20-17-31(21-43,50(46,47)29-13-7-26(35)8-14-29)24-3-5-25(6-4-24)32(33(36,37)38,34(39,40)41)49-28-11-9-27(48-2)10-12-28/h3-14,23H,15-21H2,1-2H3/t31-/m0/s1
InChIKeyRPMXVBOPIKBTPZ-HKBQPEDESA-N
XLogP6.39
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.70
LogP ≤ 56.39
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-(4-methoxyphenoxy)propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methoxyphenoxy)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-methoxyphenoxy)propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone (CID 118218345) is 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenoxy)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-methoxyphenoxy)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-methoxyphenoxy)propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is COc1ccc(OC(c2ccc([C@]3(S(=O)(=O)c4ccc(F)cc4)CCN(C(=O)C4CCN(C(C)=O)CC4)C3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenoxy)propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is RPMXVBOPIKBTPZ-HKBQPEDESA-N. The full InChI is InChI=1S/C34H33F7N2O6S/c1-22(44)42-18-15-23(16-19-42)30(45)43-20-17-31(21-43,50(46,47)29-13-7-26(35)8-14-29)24-3-5-25(6-4-24)32(33(36,37)38,34(39,40)41)49-28-11-9-27(48-2)10-12-28/h3-14,23H,15-21H2,1-2H3/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-(4-methoxyphenoxy)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-methoxyphenoxy)propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 730.70 g/mol, XLogP of 6.39, 8 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-(4-methoxyphenoxy)propan-2-yl]phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118218345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).