[3-[3-(1,1-difluoroethyl)phenyl]-1-methylindol-6-yl]-[4-[1-(4-fluoro-2-methylidenepentyl)benzimidazol-2-yl]piperidin-1-yl]methanone

C36H37F3N4O — CID 177142903

About [3-[3-(1,1-difluoroethyl)phenyl]-1-methylindol-6-yl]-[4-[1-(4-fluoro-2-methylidenepentyl)benzimidazol-2-yl]piperidin-1-yl]methanone

[3-[3-(1,1-difluoroethyl)phenyl]-1-methylindol-6-yl]-[4-[1-(4-fluoro-2-methylidenepentyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 177142903) has the molecular formula C36H37F3N4O and a molecular weight of 598.71 g/mol. Its IUPAC name is [3-[3-(1,1-difluoroethyl)phenyl]-1-methylindol-6-yl]-[4-[1-(4-fluoro-2-methylidenepentyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[3-(1,1-difluoroethyl)phenyl]-1-methylindol-6-yl]-[4-[1-(4-fluoro-2-methylidenepentyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 177142903
• Molecular Formula: C36H37F3N4O
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.29
• IUPAC Name: [3-[3-(1,1-difluoroethyl)phenyl]-1-methylindol-6-yl]-[4-[1-(4-fluoro-2-methylidenepentyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• SMILES: C=C(CC(C)F)Cn1c(C2CCN(C(=O)c3ccc4c(-c5cccc(C(C)(F)F)c5)cn(C)c4c3)CC2)nc2ccccc21
• InChI: InChI=1S/C36H37F3N4O/c1-23(18-24(2)37)21-43-32-11-6-5-10-31(32)40-34(43)25-14-16-42(17-15-25)35(44)27-12-13-29-30(22-41(4)33(29)20-27)26-8-7-9-28(19-26)36(3,38)39/h5-13,19-20,22,24-25H,1,14-18,21H2,2-4H3
• InChIKey: AJLLSXMOWDKNAZ-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 43.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-(1,1-difluoroethyl)phenyl]-1-methylindol-6-yl]-[4-[1-(4-fluoro-2-methylidenepentyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [3-[3-(1,1-difluoroethyl)phenyl]-1-methylindol-6-yl]-[4-[1-(4-fluoro-2-methylidenepentyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 177142903) is [3-[3-(1,1-difluoroethyl)phenyl]-1-methylindol-6-yl]-[4-[1-(4-fluoro-2-methylidenepentyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [3-[3-(1,1-difluoroethyl)phenyl]-1-methylindol-6-yl]-[4-[1-(4-fluoro-2-methylidenepentyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [3-[3-(1,1-difluoroethyl)phenyl]-1-methylindol-6-yl]-[4-[1-(4-fluoro-2-methylidenepentyl)benzimidazol-2-yl]piperidin-1-yl]methanone is C=C(CC(C)F)Cn1c(C2CCN(C(=O)c3ccc4c(-c5cccc(C(C)(F)F)c5)cn(C)c4c3)CC2)nc2ccccc21.

What is the InChIKey of [3-[3-(1,1-difluoroethyl)phenyl]-1-methylindol-6-yl]-[4-[1-(4-fluoro-2-methylidenepentyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is AJLLSXMOWDKNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N4O/c1-23(18-24(2)37)21-43-32-11-6-5-10-31(32)40-34(43)25-14-16-42(17-15-25)35(44)27-12-13-29-30(22-41(4)33(29)20-27)26-8-7-9-28(19-26)36(3,38)39/h5-13,19-20,22,24-25H,1,14-18,21H2,2-4H3.

What are the key properties of [3-[3-(1,1-difluoroethyl)phenyl]-1-methylindol-6-yl]-[4-[1-(4-fluoro-2-methylidenepentyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

[3-[3-(1,1-difluoroethyl)phenyl]-1-methylindol-6-yl]-[4-[1-(4-fluoro-2-methylidenepentyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 598.71 g/mol, XLogP of 8.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(1,1-difluoroethyl)phenyl]-1-methylindol-6-yl]-[4-[1-(4-fluoro-2-methylidenepentyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 177142903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).