[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

C34H35Cl2F3N4O4S — CID 87845971

About [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (PubChem CID 87845971) has the molecular formula C34H35Cl2F3N4O4S and a molecular weight of 723.65 g/mol. Its IUPAC name is [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
• PubChem CID: 87845971
• Molecular Formula: C34H35Cl2F3N4O4S
• Molecular Weight: 723.65 g/mol
• Exact Mass: 722.17
• IUPAC Name: [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
• SMILES: CCOc1cc(C#CC(F)(F)F)ccc1C1(C(=O)N2CCN(CCS(C)(=O)=O)CC2)N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1
• InChI: InChI=1S/C34H35Cl2F3N4O4S/c1-3-47-29-22-23(14-15-33(37,38)39)4-13-28(29)34(32(44)43-18-16-42(17-19-43)20-21-48(2,45)46)40-30(24-5-9-26(35)10-6-24)31(41-34)25-7-11-27(36)12-8-25/h4-13,22,30-31,40-41H,3,16-21H2,1-2H3/t30-,31+,34?
• InChIKey: PBMYKMQGZOFOSH-HHDQHPHASA-N
• XLogP: 5.32
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.65
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?

The IUPAC name of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (CID 87845971) is [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?

The canonical SMILES for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is CCOc1cc(C#CC(F)(F)F)ccc1C1(C(=O)N2CCN(CCS(C)(=O)=O)CC2)N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1.

What is the InChIKey of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?

The InChIKey is PBMYKMQGZOFOSH-HHDQHPHASA-N. The full InChI is InChI=1S/C34H35Cl2F3N4O4S/c1-3-47-29-22-23(14-15-33(37,38)39)4-13-28(29)34(32(44)43-18-16-42(17-19-43)20-21-48(2,45)46)40-30(24-5-9-26(35)10-6-24)31(41-34)25-7-11-27(36)12-8-25/h4-13,22,30-31,40-41H,3,16-21H2,1-2H3/t30-,31+,34?.

What are the key properties of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?

[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone has a molecular weight of 723.65 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]imidazolidin-2-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 87845971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).