4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid

C50H62ClF3N5O8PS3 — CID 144671626

About 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid

4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid (PubChem CID 144671626) has the molecular formula C50H62ClF3N5O8PS3 and a molecular weight of 1080.69 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid
• PubChem CID: 144671626
• Molecular Formula: C50H62ClF3N5O8PS3
• Molecular Weight: 1080.69 g/mol
• Exact Mass: 1079.31
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid
• SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)c4ccc(NCCSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1.CCN1CCC(C(=O)OCP(O)O)CC1
• InChI: InChI=1S/C41H44ClF3N4O4S3.C9H18NO4P/c1-40(2)19-18-36(29-8-12-32(42)13-9-29)31(27-40)28-48-21-23-49(24-22-48)33-14-10-30(11-15-33)39(50)47-55(51)35-16-17-37(38(26-35)56(52,53)41(43,44)45)46-20-25-54-34-6-4-3-5-7-34;1-2-10-5-3-8(4-6-10)9(11)14-7-15(12)13/h3-17,26,46H,18-25,27-28H2,1-2H3,(H,47,50);8,12-13H,2-7H2,1H3
• InChIKey: XLFHENVNDYKPRB-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 168.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.69
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid (CID 144671626) is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid is CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)c4ccc(NCCSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1.CCN1CCC(C(=O)OCP(O)O)CC1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid?

The InChIKey is XLFHENVNDYKPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClF3N4O4S3.C9H18NO4P/c1-40(2)19-18-36(29-8-12-32(42)13-9-29)31(27-40)28-48-21-23-49(24-22-48)33-14-10-30(11-15-33)39(50)47-55(51)35-16-17-37(38(26-35)56(52,53)41(43,44)45)46-20-25-54-34-6-4-3-5-7-34;1-2-10-5-3-8(4-6-10)9(11)14-7-15(12)13/h3-17,26,46H,18-25,27-28H2,1-2H3,(H,47,50);8,12-13H,2-7H2,1H3.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid?

4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid has a molecular weight of 1080.69 g/mol, XLogP of 9.59, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid is sourced from PubChem (CID 144671626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).