4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide

C50H61F3N8O8S — CID 176624868

About 4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide

4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide (PubChem CID 176624868) has the molecular formula C50H61F3N8O8S and a molecular weight of 991.15 g/mol. Its IUPAC name is 4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
• PubChem CID: 176624868
• Molecular Formula: C50H61F3N8O8S
• Molecular Weight: 991.15 g/mol
• Exact Mass: 990.43
• IUPAC Name: 4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5COCCO5)c([N+](=O)[O-])c4)c(N4CCCOc5nc6[nH]ccc6cc54)c3)CC2)=C(C23CCC(C(F)(F)F)(CC2)CC3)C1
• InChI: InChI=1S/C50H61F3N8O8S/c1-47(2)10-8-34(39(29-47)48-11-14-49(15-12-48,16-13-48)50(51,52)53)31-58-19-21-59(22-20-58)35-4-6-38(41(27-35)60-18-3-23-69-46-43(60)26-33-9-17-54-44(33)56-46)45(62)57-70(65,66)37-5-7-40(42(28-37)61(63)64)55-30-36-32-67-24-25-68-36/h4-7,9,17,26-28,36,55H,3,8,10-16,18-25,29-32H2,1-2H3,(H,54,56)(H,57,62)
• InChIKey: NUKWEEOQIMPSBQ-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 184.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.15
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?

The IUPAC name of 4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide (CID 176624868) is 4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide.

What is the SMILES notation for 4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?

The canonical SMILES for 4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5COCCO5)c([N+](=O)[O-])c4)c(N4CCCOc5nc6[nH]ccc6cc54)c3)CC2)=C(C23CCC(C(F)(F)F)(CC2)CC3)C1.

What is the InChIKey of 4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?

The InChIKey is NUKWEEOQIMPSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61F3N8O8S/c1-47(2)10-8-34(39(29-47)48-11-14-49(15-12-48,16-13-48)50(51,52)53)31-58-19-21-59(22-20-58)35-4-6-38(41(27-35)60-18-3-23-69-46-43(60)26-33-9-17-54-44(33)56-46)45(62)57-70(65,66)37-5-7-40(42(28-37)61(63)64)55-30-36-32-67-24-25-68-36/h4-7,9,17,26-28,36,55H,3,8,10-16,18-25,29-32H2,1-2H3,(H,54,56)(H,57,62).

What are the key properties of 4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?

4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide has a molecular weight of 991.15 g/mol, XLogP of 8.87, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(1,4-dioxan-2-ylmethylamino)-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide is sourced from PubChem (CID 176624868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).