N-[4-[[(2R)-4-[4-(6-aminohexanoyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide;hydrochloride

C53H71ClF5N7O6S3 — CID 166520133

About N-[4-[[(2R)-4-[4-(6-aminohexanoyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide;hydrochloride

N-[4-[[(2R)-4-[4-(6-aminohexanoyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide;hydrochloride (PubChem CID 166520133) has the molecular formula C53H71ClF5N7O6S3 and a molecular weight of 1128.84 g/mol. Its IUPAC name is N-[4-[[(2R)-4-[4-(6-aminohexanoyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[[(2R)-4-[4-(6-aminohexanoyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide;hydrochloride
• PubChem CID: 166520133
• Molecular Formula: C53H71ClF5N7O6S3
• Molecular Weight: 1128.84 g/mol
• Exact Mass: 1127.42
• IUPAC Name: N-[4-[[(2R)-4-[4-(6-aminohexanoyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide;hydrochloride
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCN(C(=O)CCCCCN)CC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)=C(C23CC(C(F)F)(C2)C3)C1.Cl
• InChI: InChI=1S/C53H70F5N7O6S3.ClH/c1-50(2)20-18-39(44(32-50)51-35-52(36-51,37-51)49(54)55)33-63-25-27-64(28-26-63)41-14-12-38(13-15-41)48(67)61-74(70,71)43-16-17-45(46(31-43)73(68,69)53(56,57)58)60-40(34-72-42-9-5-3-6-10-42)19-22-62-23-29-65(30-24-62)47(66)11-7-4-8-21-59;/h3,5-6,9-10,12-17,31,40,49,60H,4,7-8,11,18-30,32-37,59H2,1-2H3,(H,61,67);1H/t40-,51?,52?;/m1./s1
• InChIKey: PCDVFCSQDVTXSA-FCEOPLNISA-N
• XLogP: 9.21
• TPSA: 165.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.84
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-4-[4-(6-aminohexanoyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide;hydrochloride?

The IUPAC name of N-[4-[[(2R)-4-[4-(6-aminohexanoyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide;hydrochloride (CID 166520133) is N-[4-[[(2R)-4-[4-(6-aminohexanoyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide;hydrochloride.

What is the SMILES notation for N-[4-[[(2R)-4-[4-(6-aminohexanoyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide;hydrochloride?

The canonical SMILES for N-[4-[[(2R)-4-[4-(6-aminohexanoyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide;hydrochloride is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCN(C(=O)CCCCCN)CC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)=C(C23CC(C(F)F)(C2)C3)C1.Cl.

What is the InChIKey of N-[4-[[(2R)-4-[4-(6-aminohexanoyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide;hydrochloride?

The InChIKey is PCDVFCSQDVTXSA-FCEOPLNISA-N. The full InChI is InChI=1S/C53H70F5N7O6S3.ClH/c1-50(2)20-18-39(44(32-50)51-35-52(36-51,37-51)49(54)55)33-63-25-27-64(28-26-63)41-14-12-38(13-15-41)48(67)61-74(70,71)43-16-17-45(46(31-43)73(68,69)53(56,57)58)60-40(34-72-42-9-5-3-6-10-42)19-22-62-23-29-65(30-24-62)47(66)11-7-4-8-21-59;/h3,5-6,9-10,12-17,31,40,49,60H,4,7-8,11,18-30,32-37,59H2,1-2H3,(H,61,67);1H/t40-,51?,52?;/m1./s1.

What are the key properties of N-[4-[[(2R)-4-[4-(6-aminohexanoyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide;hydrochloride?

N-[4-[[(2R)-4-[4-(6-aminohexanoyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide;hydrochloride has a molecular weight of 1128.84 g/mol, XLogP of 9.21, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2R)-4-[4-(6-aminohexanoyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide;hydrochloride is sourced from PubChem (CID 166520133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).