4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C58H68ClF3N8O7S3 — CID 176742080

About 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 176742080) has the molecular formula C58H68ClF3N8O7S3 and a molecular weight of 1177.88 g/mol. Its IUPAC name is 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 176742080
• Molecular Formula: C58H68ClF3N8O7S3
• Molecular Weight: 1177.88 g/mol
• Exact Mass: 1176.40
• IUPAC Name: 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: C[C@@]1(CN2CCN(C(=O)c3ccccn3)CC2)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CCN5CCCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
• InChI: InChI=1S/C58H68ClF3N8O7S3/c1-57(42-68-29-33-70(34-30-68)56(72)53-10-5-6-24-63-53)23-21-51(43-11-15-46(59)16-12-43)45(39-57)40-67-27-31-69(32-28-67)48-17-13-44(14-18-48)55(71)65-80(75,76)50-19-20-52(54(38-50)79(73,74)58(60,61)62)64-47(41-78-49-8-3-2-4-9-49)22-26-66-25-7-36-77-37-35-66/h2-6,8-20,24,38,47,64H,7,21-23,25-37,39-42H2,1H3,(H,65,71)/t47?,57-/m1/s1
• InChIKey: LXEIJCOVTFAIOE-FROOTOADSA-N
• XLogP: 9.06
• TPSA: 164.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.88
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 176742080) is 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is C[C@@]1(CN2CCN(C(=O)c3ccccn3)CC2)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CCN5CCCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1.

What is the InChIKey of 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is LXEIJCOVTFAIOE-FROOTOADSA-N. The full InChI is InChI=1S/C58H68ClF3N8O7S3/c1-57(42-68-29-33-70(34-30-68)56(72)53-10-5-6-24-63-53)23-21-51(43-11-15-46(59)16-12-43)45(39-57)40-67-27-31-69(32-28-67)48-17-13-44(14-18-48)55(71)65-80(75,76)50-19-20-52(54(38-50)79(73,74)58(60,61)62)64-47(41-78-49-8-3-2-4-9-49)22-26-66-25-7-36-77-37-35-66/h2-6,8-20,24,38,47,64H,7,21-23,25-37,39-42H2,1H3,(H,65,71)/t47?,57-/m1/s1.

What are the key properties of 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 1177.88 g/mol, XLogP of 9.06, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 176742080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).