2,2-difluoroethyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate

C23H33F4N3O5S — CID 154622384

IUPAC2,2-difluoroethyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](NS(=O)(=O)N(C)C)[C@H](COC2CCC(c3cc(F)ccc3F)CC2)N1C(=O)OCC(F)F
InChIInChI=1S/C23H33F4N3O5S/c1-14-10-20(28-36(32,33)29(2)3)21(30(14)23(31)35-13-22(26)27)12-34-17-7-4-15(5-8-17)18-11-16(24)6-9-19(18)25/h6,9,11,14-15,17,20-22,28H,4-5,7-8,10,12-13H2,1-3H3/t14-,15?,17?,20+,21+/m1/s1
InChIKeyIRSPNEMVGDEBOC-LJYAHRACSA-N
MW539.59 g/mol
LogP3.64
Rot. Bonds9

About 2,2-difluoroethyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate

2,2-difluoroethyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate (PubChem CID 154622384) has the molecular formula C23H33F4N3O5S and a molecular weight of 539.59 g/mol. Its IUPAC name is 2,2-difluoroethyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate
PubChem CID154622384
Molecular FormulaC23H33F4N3O5S
Molecular Weight539.59 g/mol
Exact Mass539.21
IUPAC Name2,2-difluoroethyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C[C@H](NS(=O)(=O)N(C)C)[C@H](COC2CCC(c3cc(F)ccc3F)CC2)N1C(=O)OCC(F)F
InChIInChI=1S/C23H33F4N3O5S/c1-14-10-20(28-36(32,33)29(2)3)21(30(14)23(31)35-13-22(26)27)12-34-17-7-4-15(5-8-17)18-11-16(24)6-9-19(18)25/h6,9,11,14-15,17,20-22,28H,4-5,7-8,10,12-13H2,1-3H3/t14-,15?,17?,20+,21+/m1/s1
InChIKeyIRSPNEMVGDEBOC-LJYAHRACSA-N
XLogP3.64
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2-difluoroethyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

US11098029, Example 67
CID 154622444
US11098029, Example 24
CID 154622501
methyl (2R,3S,5R)-2-[[(1S,3R,4R)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate
CID 154622581
US11098029, Example 18
CID 155054606
US11098029, Example 25
CID 155054704
(8E,13R,15S,16R)-15-(dimethylsulfamoylamino)-13-methyl-11-oxo-10,18-dioxa-12-azatetracyclo[17.2.2.02,7.012,16]tricosa-2,4,6,8-tetraene
CID 168286689
methyl (2R,3S,5R)-3-(fluoromethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162644870
methyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-5-methyl-3-(methylsulfamoylamino)pyrrolidine-1-carboxylate
CID 162676844
US10287305, Example 303
CID 130310345
US11098029, Example 23
CID 154622381
US11098029, Example 26
CID 154622418
US11098029, Example 32
CID 154622435

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate (CID 154622384) is 2,2-difluoroethyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate is C[C@@H]1C[C@H](NS(=O)(=O)N(C)C)[C@H](COC2CCC(c3cc(F)ccc3F)CC2)N1C(=O)OCC(F)F.
What is the InChIKey of 2,2-difluoroethyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate?
The InChIKey is IRSPNEMVGDEBOC-LJYAHRACSA-N. The full InChI is InChI=1S/C23H33F4N3O5S/c1-14-10-20(28-36(32,33)29(2)3)21(30(14)23(31)35-13-22(26)27)12-34-17-7-4-15(5-8-17)18-11-16(24)6-9-19(18)25/h6,9,11,14-15,17,20-22,28H,4-5,7-8,10,12-13H2,1-3H3/t14-,15?,17?,20+,21+/m1/s1.
What are the key properties of 2,2-difluoroethyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate?
2,2-difluoroethyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate has a molecular weight of 539.59 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl (2R,3S,5R)-2-[[4-(2,5-difluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154622384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).