2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(1,1,3-trifluoropropan-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonylbenzamide

C46H52Cl2F3N7O7S — CID 87316051

About 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(1,1,3-trifluoropropan-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonylbenzamide

2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(1,1,3-trifluoropropan-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonylbenzamide (PubChem CID 87316051) has the molecular formula C46H52Cl2F3N7O7S and a molecular weight of 974.93 g/mol. Its IUPAC name is 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(1,1,3-trifluoropropan-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(1,1,3-trifluoropropan-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonylbenzamide
• PubChem CID: 87316051
• Molecular Formula: C46H52Cl2F3N7O7S
• Molecular Weight: 974.93 g/mol
• Exact Mass: 973.30
• IUPAC Name: 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(1,1,3-trifluoropropan-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(C(CF)C(F)F)CCNCC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C46H52Cl2F3N7O7S/c1-45(2)12-11-30(36(24-45)29-3-5-31(47)6-4-29)27-56-17-19-57(20-18-56)32-7-9-35(41(21-32)65-33-22-38(48)43(52)54-26-33)44(59)55-66(62,63)34-8-10-40(39(23-34)58(60)61)64-28-46(13-15-53-16-14-46)37(25-49)42(50)51/h3-10,21-23,26,37,42,53H,11-20,24-25,27-28H2,1-2H3,(H2,52,54)(H,55,59)
• InChIKey: FBSJRAFSXBYJPO-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 182.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.93
LogP ≤ 5	9.18
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 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(1,1,3-trifluoropropan-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonylbenzamide?

The IUPAC name of 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(1,1,3-trifluoropropan-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonylbenzamide (CID 87316051) is 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(1,1,3-trifluoropropan-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonylbenzamide.

What is the SMILES notation for 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(1,1,3-trifluoropropan-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonylbenzamide?

The canonical SMILES for 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(1,1,3-trifluoropropan-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(C(CF)C(F)F)CCNCC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(1,1,3-trifluoropropan-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonylbenzamide?

The InChIKey is FBSJRAFSXBYJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52Cl2F3N7O7S/c1-45(2)12-11-30(36(24-45)29-3-5-31(47)6-4-29)27-56-17-19-57(20-18-56)32-7-9-35(41(21-32)65-33-22-38(48)43(52)54-26-33)44(59)55-66(62,63)34-8-10-40(39(23-34)58(60)61)64-28-46(13-15-53-16-14-46)37(25-49)42(50)51/h3-10,21-23,26,37,42,53H,11-20,24-25,27-28H2,1-2H3,(H2,52,54)(H,55,59).

What are the key properties of 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(1,1,3-trifluoropropan-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonylbenzamide?

2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(1,1,3-trifluoropropan-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonylbenzamide has a molecular weight of 974.93 g/mol, XLogP of 9.18, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[4-(1,1,3-trifluoropropan-2-yl)piperidin-4-yl]methoxy]phenyl]sulfonylbenzamide is sourced from PubChem (CID 87316051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).