4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-phenylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C42H46ClF3N4O5S2 — CID 131976367

About 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-phenylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-phenylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 131976367) has the molecular formula C42H46ClF3N4O5S2 and a molecular weight of 843.43 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-phenylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-phenylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 131976367
• Molecular Formula: C42H46ClF3N4O5S2
• Molecular Weight: 843.43 g/mol
• Exact Mass: 842.26
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-phenylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: CC[C@H](CCc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCCC4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C42H46ClF3N4O5S2/c1-2-35(19-12-30-8-4-3-5-9-30)47-39-23-22-37(28-40(39)56(52,53)42(44,45)46)57(54,55)48-41(51)32-15-20-36(21-16-32)50-26-24-49(25-27-50)29-33-10-6-7-11-38(33)31-13-17-34(43)18-14-31/h3-5,8-9,13-18,20-23,28,35,47H,2,6-7,10-12,19,24-27,29H2,1H3,(H,48,51)/t35-/m1/s1
• InChIKey: ZTTCGAOVFWUWAL-PGUFJCEWSA-N
• XLogP: 8.73
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.43
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-phenylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-phenylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 131976367) is 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-phenylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-phenylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-phenylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is CC[C@H](CCc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCCC4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-phenylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is ZTTCGAOVFWUWAL-PGUFJCEWSA-N. The full InChI is InChI=1S/C42H46ClF3N4O5S2/c1-2-35(19-12-30-8-4-3-5-9-30)47-39-23-22-37(28-40(39)56(52,53)42(44,45)46)57(54,55)48-41(51)32-15-20-36(21-16-32)50-26-24-49(25-27-50)29-33-10-6-7-11-38(33)31-13-17-34(43)18-14-31/h3-5,8-9,13-18,20-23,28,35,47H,2,6-7,10-12,19,24-27,29H2,1H3,(H,48,51)/t35-/m1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-phenylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-phenylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 843.43 g/mol, XLogP of 8.73, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-phenylpentan-3-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 131976367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).