4-[4-[[2-(4-chlorophenyl)-5-propan-2-ylphenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide

C48H54ClF3N4O4S3 — CID 170583752

About 4-[4-[[2-(4-chlorophenyl)-5-propan-2-ylphenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide

4-[4-[[2-(4-chlorophenyl)-5-propan-2-ylphenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide (PubChem CID 170583752) has the molecular formula C48H54ClF3N4O4S3 and a molecular weight of 939.63 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5-propan-2-ylphenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-5-propan-2-ylphenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide
• PubChem CID: 170583752
• Molecular Formula: C48H54ClF3N4O4S3
• Molecular Weight: 939.63 g/mol
• Exact Mass: 938.29
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-5-propan-2-ylphenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide
• SMILES: CC(C)c1ccc(-c2ccc(Cl)cc2)c(CC2CCN(c3ccc(C(=O)NSc4ccc(NC(CCN(C)CCO)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)c1
• InChI: InChI=1S/C48H54ClF3N4O4S3/c1-33(2)37-13-19-44(35-9-14-39(49)15-10-35)38(30-37)29-34-21-25-56(26-22-34)41-16-11-36(12-17-41)47(58)54-62-43-18-20-45(46(31-43)63(59,60)48(50,51)52)53-40(23-24-55(3)27-28-57)32-61-42-7-5-4-6-8-42/h4-20,30-31,33-34,40,53,57H,21-29,32H2,1-3H3,(H,54,58)
• InChIKey: YTANIBFFAXTIEH-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.63
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5-propan-2-ylphenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5-propan-2-ylphenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide (CID 170583752) is 4-[4-[[2-(4-chlorophenyl)-5-propan-2-ylphenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-5-propan-2-ylphenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5-propan-2-ylphenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide is CC(C)c1ccc(-c2ccc(Cl)cc2)c(CC2CCN(c3ccc(C(=O)NSc4ccc(NC(CCN(C)CCO)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)c1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-5-propan-2-ylphenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide?

The InChIKey is YTANIBFFAXTIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54ClF3N4O4S3/c1-33(2)37-13-19-44(35-9-14-39(49)15-10-35)38(30-37)29-34-21-25-56(26-22-34)41-16-11-36(12-17-41)47(58)54-62-43-18-20-45(46(31-43)63(59,60)48(50,51)52)53-40(23-24-55(3)27-28-57)32-61-42-7-5-4-6-8-42/h4-20,30-31,33-34,40,53,57H,21-29,32H2,1-3H3,(H,54,58).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-5-propan-2-ylphenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide?

4-[4-[[2-(4-chlorophenyl)-5-propan-2-ylphenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide has a molecular weight of 939.63 g/mol, XLogP of 11.21, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-5-propan-2-ylphenyl]methyl]piperidin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide is sourced from PubChem (CID 170583752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).