2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-fluoro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]benzamide

C42H45ClF2N6O6S — CID 131976247

About 2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-fluoro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]benzamide

2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-fluoro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]benzamide (PubChem CID 131976247) has the molecular formula C42H45ClF2N6O6S and a molecular weight of 835.37 g/mol. Its IUPAC name is 2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-fluoro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-fluoro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]benzamide
• PubChem CID: 131976247
• Molecular Formula: C42H45ClF2N6O6S
• Molecular Weight: 835.37 g/mol
• Exact Mass: 834.28
• IUPAC Name: 2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-fluoro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]benzamide
• SMILES: CC1(C)CCC(CNCCNc2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCOCC4)c(F)c3)c(Oc3cccc4[nH]cnc34)c2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C42H45ClF2N6O6S/c1-41(2)13-12-28(33(22-41)27-6-8-29(43)9-7-27)23-46-16-17-47-30-10-11-32(37(20-30)57-36-5-3-4-35-38(36)50-26-49-35)39(52)51-58(53,54)31-21-34(44)40(48-24-31)56-25-42(45)14-18-55-19-15-42/h3-11,20-21,24,26,46-47H,12-19,22-23,25H2,1-2H3,(H,49,50)(H,51,52)
• InChIKey: KTCNWMZCJZRUSY-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 156.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.37
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-fluoro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]benzamide?

The IUPAC name of 2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-fluoro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]benzamide (CID 131976247) is 2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-fluoro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]benzamide.

What is the SMILES notation for 2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-fluoro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]benzamide?

The canonical SMILES for 2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-fluoro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]benzamide is CC1(C)CCC(CNCCNc2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4(F)CCOCC4)c(F)c3)c(Oc3cccc4[nH]cnc34)c2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-fluoro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]benzamide?

The InChIKey is KTCNWMZCJZRUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45ClF2N6O6S/c1-41(2)13-12-28(33(22-41)27-6-8-29(43)9-7-27)23-46-16-17-47-30-10-11-32(37(20-30)57-36-5-3-4-35-38(36)50-26-49-35)39(52)51-58(53,54)31-21-34(44)40(48-24-31)56-25-42(45)14-18-55-19-15-42/h3-11,20-21,24,26,46-47H,12-19,22-23,25H2,1-2H3,(H,49,50)(H,51,52).

What are the key properties of 2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-fluoro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]benzamide?

2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-fluoro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]benzamide has a molecular weight of 835.37 g/mol, XLogP of 8.22, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-4-yloxy)-4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methylamino]ethylamino]-N-[[5-fluoro-6-[(4-fluorooxan-4-yl)methoxy]-3-pyridinyl]sulfonyl]benzamide is sourced from PubChem (CID 131976247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).