N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]pyrazine-2-carboxamide

C49H62ClF3N8O5S3 — CID 172546469

About N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]pyrazine-2-carboxamide

N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]pyrazine-2-carboxamide (PubChem CID 172546469) has the molecular formula C49H62ClF3N8O5S3 and a molecular weight of 1031.73 g/mol. Its IUPAC name is N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 172546469
• Molecular Formula: C49H62ClF3N8O5S3
• Molecular Weight: 1031.73 g/mol
• Exact Mass: 1030.36
• IUPAC Name: N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]pyrazine-2-carboxamide
• SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3cnc(C(=O)NS(=O)(=O)c4ccc(NC(CCN5CCN(C(C)(C)C)CC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cn3)CC2)C1
• InChI: InChI=1S/C49H62ClF3N8O5S3/c1-47(2,3)61-27-23-58(24-28-61)20-18-38(34-67-39-9-7-6-8-10-39)56-42-16-15-40(29-44(42)68(63,64)49(51,52)53)69(65,66)57-46(62)43-31-55-45(32-54-43)60-25-21-59(22-26-60)33-36-30-48(4,5)19-17-41(36)35-11-13-37(50)14-12-35/h6-16,29,31-32,38,56H,17-28,30,33-34H2,1-5H3,(H,57,62)
• InChIKey: RDJRDHMLDGPCKZ-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 148.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.73
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]pyrazine-2-carboxamide (CID 172546469) is N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]pyrazine-2-carboxamide is CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3cnc(C(=O)NS(=O)(=O)c4ccc(NC(CCN5CCN(C(C)(C)C)CC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cn3)CC2)C1.

What is the InChIKey of N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]pyrazine-2-carboxamide?

The InChIKey is RDJRDHMLDGPCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62ClF3N8O5S3/c1-47(2,3)61-27-23-58(24-28-61)20-18-38(34-67-39-9-7-6-8-10-39)56-42-16-15-40(29-44(42)68(63,64)49(51,52)53)69(65,66)57-46(62)43-31-55-45(32-54-43)60-25-21-59(22-26-60)33-36-30-48(4,5)19-17-41(36)35-11-13-37(50)14-12-35/h6-16,29,31-32,38,56H,17-28,30,33-34H2,1-5H3,(H,57,62).

What are the key properties of N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]pyrazine-2-carboxamide?

N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]pyrazine-2-carboxamide has a molecular weight of 1031.73 g/mol, XLogP of 8.71, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(4-tert-butylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 172546469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).