2,2-difluoroethanol;2,2-difluoroethyl (3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;methane;N-[(3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide

C43H70F4N4O9S2 — CID 164993046

About 2,2-difluoroethanol;2,2-difluoroethyl (3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;methane;N-[(3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide

2,2-difluoroethanol;2,2-difluoroethyl (3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;methane;N-[(3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 164993046) has the molecular formula C43H70F4N4O9S2 and a molecular weight of 927.18 g/mol. Its IUPAC name is 2,2-difluoroethanol;2,2-difluoroethyl (3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;methane;N-[(3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: 2,2-difluoroethanol;2,2-difluoroethyl (3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;methane;N-[(3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
• PubChem CID: 164993046
• Molecular Formula: C43H70F4N4O9S2
• Molecular Weight: 927.18 g/mol
• Exact Mass: 926.45
• IUPAC Name: 2,2-difluoroethanol;2,2-difluoroethyl (3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;methane;N-[(3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
• SMILES: C.C.CS(=O)(=O)N[C@H]1CCN(C(=O)OCC(F)F)C1COC1CCC(c2ccccc2)CC1.CS(=O)(=O)N[C@H]1CCNC1COC1CCC(c2ccccc2)CC1.OCC(F)F
• InChI: InChI=1S/C21H30F2N2O5S.C18H28N2O3S.C2H4F2O.2CH4/c1-31(27,28)24-18-11-12-25(21(26)30-14-20(22)23)19(18)13-29-17-9-7-16(8-10-17)15-5-3-2-4-6-15;1-24(21,22)20-17-11-12-19-18(17)13-23-16-9-7-15(8-10-16)14-5-3-2-4-6-14;3-2(4)1-5;;/h2-6,16-20,24H,7-14H2,1H3;2-6,15-20H,7-13H2,1H3;2,5H,1H2;2*1H4/t16?,17?,18-,19?;15?,16?,17-,18?;;;/m00.../s1
• InChIKey: HDHJTYGVRAEUKG-UNJVQUAWSA-N
• XLogP: 6.65
• TPSA: 172.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.18
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethanol;2,2-difluoroethyl (3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;methane;N-[(3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?

The IUPAC name of 2,2-difluoroethanol;2,2-difluoroethyl (3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;methane;N-[(3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide (CID 164993046) is 2,2-difluoroethanol;2,2-difluoroethyl (3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;methane;N-[(3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide.

What is the SMILES notation for 2,2-difluoroethanol;2,2-difluoroethyl (3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;methane;N-[(3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?

The canonical SMILES for 2,2-difluoroethanol;2,2-difluoroethyl (3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;methane;N-[(3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide is C.C.CS(=O)(=O)N[C@H]1CCN(C(=O)OCC(F)F)C1COC1CCC(c2ccccc2)CC1.CS(=O)(=O)N[C@H]1CCNC1COC1CCC(c2ccccc2)CC1.OCC(F)F.

What is the InChIKey of 2,2-difluoroethanol;2,2-difluoroethyl (3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;methane;N-[(3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?

The InChIKey is HDHJTYGVRAEUKG-UNJVQUAWSA-N. The full InChI is InChI=1S/C21H30F2N2O5S.C18H28N2O3S.C2H4F2O.2CH4/c1-31(27,28)24-18-11-12-25(21(26)30-14-20(22)23)19(18)13-29-17-9-7-16(8-10-17)15-5-3-2-4-6-15;1-24(21,22)20-17-11-12-19-18(17)13-23-16-9-7-15(8-10-16)14-5-3-2-4-6-14;3-2(4)1-5;;/h2-6,16-20,24H,7-14H2,1H3;2-6,15-20H,7-13H2,1H3;2,5H,1H2;2*1H4/t16?,17?,18-,19?;15?,16?,17-,18?;;;/m00.../s1.

What are the key properties of 2,2-difluoroethanol;2,2-difluoroethyl (3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;methane;N-[(3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide?

2,2-difluoroethanol;2,2-difluoroethyl (3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;methane;N-[(3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 927.18 g/mol, XLogP of 6.65, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoroethanol;2,2-difluoroethyl (3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;methane;N-[(3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 164993046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).