4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethene

C48H64F5N5O5S3 — CID 155574438

About 4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethene

4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethene (PubChem CID 155574438) has the molecular formula C48H64F5N5O5S3 and a molecular weight of 982.26 g/mol. Its IUPAC name is 4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethene.

Molecular Properties

• Compound Name: 4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethene
• PubChem CID: 155574438
• Molecular Formula: C48H64F5N5O5S3
• Molecular Weight: 982.26 g/mol
• Exact Mass: 981.40
• IUPAC Name: 4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethene
• SMILES: C=C.CC1(C)CCC(CN2CCN(c3ccc(C(=O)NSc4ccc(NC(CCN5CCOC(CO)C5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)=C(CCCC(F)F)C1
• InChI: InChI=1S/C46H60F5N5O5S3.C2H4/c1-45(2)19-17-35(34(28-45)7-6-10-43(47)48)29-55-21-23-56(24-22-55)37-13-11-33(12-14-37)44(58)53-63-40-15-16-41(42(27-40)64(59,60)46(49,50)51)52-36(32-62-39-8-4-3-5-9-39)18-20-54-25-26-61-38(30-54)31-57;1-2/h3-5,8-9,11-16,27,36,38,43,52,57H,6-7,10,17-26,28-32H2,1-2H3,(H,53,58);1-2H2
• InChIKey: WANDLIXOPLOYER-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 114.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.26
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethene?

The IUPAC name of 4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethene (CID 155574438) is 4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethene.

What is the SMILES notation for 4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethene?

The canonical SMILES for 4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethene is C=C.CC1(C)CCC(CN2CCN(c3ccc(C(=O)NSc4ccc(NC(CCN5CCOC(CO)C5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)=C(CCCC(F)F)C1.

What is the InChIKey of 4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethene?

The InChIKey is WANDLIXOPLOYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60F5N5O5S3.C2H4/c1-45(2)19-17-35(34(28-45)7-6-10-43(47)48)29-55-21-23-56(24-22-55)37-13-11-33(12-14-37)44(58)53-63-40-15-16-41(42(27-40)64(59,60)46(49,50)51)52-36(32-62-39-8-4-3-5-9-39)18-20-54-25-26-61-38(30-54)31-57;1-2/h3-5,8-9,11-16,27,36,38,43,52,57H,6-7,10,17-26,28-32H2,1-2H3,(H,53,58);1-2H2.

What are the key properties of 4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethene?

4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethene has a molecular weight of 982.26 g/mol, XLogP of 9.94, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4,4-difluorobutyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-(hydroxymethyl)morpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfanylbenzamide;ethene is sourced from PubChem (CID 155574438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).