N-[[5-chloro-6-[(4-cyano-1-fluorocyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide

C65H62Cl2FN7O5S — CID 87316073

About N-[[5-chloro-6-[(4-cyano-1-fluorocyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide

N-[[5-chloro-6-[(4-cyano-1-fluorocyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide (PubChem CID 87316073) has the molecular formula C65H62Cl2FN7O5S and a molecular weight of 1143.23 g/mol. Its IUPAC name is N-[[5-chloro-6-[(4-cyano-1-fluorocyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide.

Molecular Properties

• Compound Name: N-[[5-chloro-6-[(4-cyano-1-fluorocyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide
• PubChem CID: 87316073
• Molecular Formula: C65H62Cl2FN7O5S
• Molecular Weight: 1143.23 g/mol
• Exact Mass: 1141.39
• IUPAC Name: N-[[5-chloro-6-[(4-cyano-1-fluorocyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5(F)CCC(C#N)CC5)c(Cl)c4)c(Oc4cccc5c4cnn5C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C65H62Cl2FN7O5S/c1-63(2)30-29-47(55(39-63)46-21-23-51(66)24-22-46)43-73-33-35-74(36-34-73)52-25-26-54(61(76)72-81(77,78)53-38-57(67)62(70-41-53)79-44-64(68)31-27-45(40-69)28-32-64)60(37-52)80-59-20-12-19-58-56(59)42-71-75(58)65(48-13-6-3-7-14-48,49-15-8-4-9-16-49)50-17-10-5-11-18-50/h3-26,37-38,41-42,45H,27-36,39,43-44H2,1-2H3,(H,72,76)
• InChIKey: ODDFYKQKOZAIGZ-UHFFFAOYSA-N
• XLogP: 14.08
• TPSA: 142.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.23
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-cyano-1-fluorocyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide?

The IUPAC name of N-[[5-chloro-6-[(4-cyano-1-fluorocyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide (CID 87316073) is N-[[5-chloro-6-[(4-cyano-1-fluorocyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide.

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

The canonical SMILES for N-[[5-chloro-6-[(4-cyano-1-fluorocyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(OCC5(F)CCC(C#N)CC5)c(Cl)c4)c(Oc4cccc5c4cnn5C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

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

The InChIKey is ODDFYKQKOZAIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H62Cl2FN7O5S/c1-63(2)30-29-47(55(39-63)46-21-23-51(66)24-22-46)43-73-33-35-74(36-34-73)52-25-26-54(61(76)72-81(77,78)53-38-57(67)62(70-41-53)79-44-64(68)31-27-45(40-69)28-32-64)60(37-52)80-59-20-12-19-58-56(59)42-71-75(58)65(48-13-6-3-7-14-48,49-15-8-4-9-16-49)50-17-10-5-11-18-50/h3-26,37-38,41-42,45H,27-36,39,43-44H2,1-2H3,(H,72,76).

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

N-[[5-chloro-6-[(4-cyano-1-fluorocyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide has a molecular weight of 1143.23 g/mol, XLogP of 14.08, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-6-[(4-cyano-1-fluorocyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzamide is sourced from PubChem (CID 87316073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).