N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide;bis(2,2,2-trifluoroacetaldehyde)

C39H52ClF6N5O6S — CID 158735406

About N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide;bis(2,2,2-trifluoroacetaldehyde)

N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide;bis(2,2,2-trifluoroacetaldehyde) (PubChem CID 158735406) has the molecular formula C39H52ClF6N5O6S and a molecular weight of 868.38 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide;bis(2,2,2-trifluoroacetaldehyde).

Molecular Properties

• Compound Name: N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide;bis(2,2,2-trifluoroacetaldehyde)
• PubChem CID: 158735406
• Molecular Formula: C39H52ClF6N5O6S
• Molecular Weight: 868.38 g/mol
• Exact Mass: 867.32
• IUPAC Name: N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide;bis(2,2,2-trifluoroacetaldehyde)
• SMILES: CCN(CC(C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2NCCc3ccccc32)CC1)S(C)(=O)=O.O=CC(F)(F)F.O=CC(F)(F)F
• InChI: InChI=1S/C35H50ClN5O4S.2C2HF3O/c1-3-41(46(2,44)45)25-33(28-10-5-4-6-11-28)39-19-21-40(22-20-39)35(43)32(23-26-13-15-29(36)16-14-26)38-34(42)24-31-30-12-8-7-9-27(30)17-18-37-31;2*3-2(4,5)1-6/h7-9,12-16,28,31-33,37H,3-6,10-11,17-25H2,1-2H3,(H,38,42);2*1H/t31?,32-,33?;;/m1../s1
• InChIKey: ILPQSWFPFMRGTA-NSOPSUOVSA-N
• XLogP: 5.51
• TPSA: 136.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.38
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide;bis(2,2,2-trifluoroacetaldehyde)?

The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide;bis(2,2,2-trifluoroacetaldehyde) (CID 158735406) is N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide;bis(2,2,2-trifluoroacetaldehyde).

What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide;bis(2,2,2-trifluoroacetaldehyde)?

The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide;bis(2,2,2-trifluoroacetaldehyde) is CCN(CC(C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2NCCc3ccccc32)CC1)S(C)(=O)=O.O=CC(F)(F)F.O=CC(F)(F)F.

What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide;bis(2,2,2-trifluoroacetaldehyde)?

The InChIKey is ILPQSWFPFMRGTA-NSOPSUOVSA-N. The full InChI is InChI=1S/C35H50ClN5O4S.2C2HF3O/c1-3-41(46(2,44)45)25-33(28-10-5-4-6-11-28)39-19-21-40(22-20-39)35(43)32(23-26-13-15-29(36)16-14-26)38-34(42)24-31-30-12-8-7-9-27(30)17-18-37-31;2*3-2(4,5)1-6/h7-9,12-16,28,31-33,37H,3-6,10-11,17-25H2,1-2H3,(H,38,42);2*1H/t31?,32-,33?;;/m1../s1.

What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide;bis(2,2,2-trifluoroacetaldehyde)?

N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide;bis(2,2,2-trifluoroacetaldehyde) has a molecular weight of 868.38 g/mol, XLogP of 5.51, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide;bis(2,2,2-trifluoroacetaldehyde) is sourced from PubChem (CID 158735406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).