4-[4-[[2-(4-chlorophenyl)-4,4-bis(fluoromethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide

C47H50ClF3N8O7S — CID 146404216

About 4-[4-[[2-(4-chlorophenyl)-4,4-bis(fluoromethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-bis(fluoromethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide (PubChem CID 146404216) has the molecular formula C47H50ClF3N8O7S and a molecular weight of 963.48 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-bis(fluoromethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-bis(fluoromethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide
• PubChem CID: 146404216
• Molecular Formula: C47H50ClF3N8O7S
• Molecular Weight: 963.48 g/mol
• Exact Mass: 962.32
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-bis(fluoromethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2(F)CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(CF)(CF)CC3)CC2)cc1N1CCOc2nc3[nH]ccc3cc21
• InChI: InChI=1S/C47H50ClF3N8O7S/c48-34-3-1-31(2-4-34)38-26-46(28-49,29-50)11-9-33(38)27-56-15-17-57(18-16-56)35-5-7-37(40(24-35)58-19-22-66-45-42(58)23-32-10-14-52-43(32)54-45)44(60)55-67(63,64)36-6-8-39(41(25-36)59(61)62)53-30-47(51)12-20-65-21-13-47/h1-8,10,14,23-25,53H,9,11-13,15-22,26-30H2,(H,52,54)(H,55,60)
• InChIKey: DWJYEPHVKKBNMF-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 175.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.48
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[[2-(4-chlorophenyl)-4,4-bis(fluoromethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-bis(fluoromethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide (CID 146404216) is 4-[4-[[2-(4-chlorophenyl)-4,4-bis(fluoromethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-bis(fluoromethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-bis(fluoromethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide is O=C(NS(=O)(=O)c1ccc(NCC2(F)CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(CF)(CF)CC3)CC2)cc1N1CCOc2nc3[nH]ccc3cc21.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-bis(fluoromethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide?

The InChIKey is DWJYEPHVKKBNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50ClF3N8O7S/c48-34-3-1-31(2-4-34)38-26-46(28-49,29-50)11-9-33(38)27-56-15-17-57(18-16-56)35-5-7-37(40(24-35)58-19-22-66-45-42(58)23-32-10-14-52-43(32)54-45)44(60)55-67(63,64)36-6-8-39(41(25-36)59(61)62)53-30-47(51)12-20-65-21-13-47/h1-8,10,14,23-25,53H,9,11-13,15-22,26-30H2,(H,52,54)(H,55,60).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-bis(fluoromethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-bis(fluoromethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide has a molecular weight of 963.48 g/mol, XLogP of 8.39, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-bis(fluoromethyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl)benzamide is sourced from PubChem (CID 146404216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).