N-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide

C64H64Cl2N6O7S — CID 87316080

About N-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide

N-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide (PubChem CID 87316080) has the molecular formula C64H64Cl2N6O7S and a molecular weight of 1132.22 g/mol. Its IUPAC name is N-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide.

Molecular Properties

• Compound Name: N-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide
• PubChem CID: 87316080
• Molecular Formula: C64H64Cl2N6O7S
• Molecular Weight: 1132.22 g/mol
• Exact Mass: 1130.39
• IUPAC Name: N-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide
• SMILES: CC1(O)CCC(COc2ncc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)OC5)CC4)cc3Oc3cccc4c3cnn4C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2Cl)CC1
• InChI: InChI=1S/C64H64Cl2N6O7S/c1-62(2)38-54(45-22-24-50(65)25-23-45)46(43-78-62)41-70-32-34-71(35-33-70)51-26-27-53(60(73)69-80(75,76)52-37-56(66)61(67-39-52)77-42-44-28-30-63(3,74)31-29-44)59(36-51)79-58-21-13-20-57-55(58)40-68-72(57)64(47-14-7-4-8-15-47,48-16-9-5-10-17-48)49-18-11-6-12-19-49/h4-27,36-37,39-40,44,74H,28-35,38,41-43H2,1-3H3,(H,69,73)
• InChIKey: RRKRDBIENNKGGT-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 148.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.22
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide?

The IUPAC name of N-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide (CID 87316080) is N-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide.

What is the SMILES notation for N-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide?

The canonical SMILES for N-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide is CC1(O)CCC(COc2ncc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)OC5)CC4)cc3Oc3cccc4c3cnn4C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2Cl)CC1.

What is the InChIKey of N-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide?

The InChIKey is RRKRDBIENNKGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H64Cl2N6O7S/c1-62(2)38-54(45-22-24-50(65)25-23-45)46(43-78-62)41-70-32-34-71(35-33-70)51-26-27-53(60(73)69-80(75,76)52-37-56(66)61(67-39-52)77-42-44-28-30-63(3,74)31-29-44)59(36-51)79-58-21-13-20-57-55(58)40-68-72(57)64(47-14-7-4-8-15-47,48-16-9-5-10-17-48)49-18-11-6-12-19-49/h4-27,36-37,39-40,44,74H,28-35,38,41-43H2,1-3H3,(H,69,73).

What are the key properties of N-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide?

N-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide has a molecular weight of 1132.22 g/mol, XLogP of 12.58, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-6-[(4-hydroxy-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide is sourced from PubChem (CID 87316080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).