phenyl-[3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]methanone

C34H38F3N5O2 — CID 18464977

About phenyl-[3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]methanone

phenyl-[3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]methanone (PubChem CID 18464977) has the molecular formula C34H38F3N5O2 and a molecular weight of 605.71 g/mol. Its IUPAC name is phenyl-[3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: phenyl-[3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]methanone
• PubChem CID: 18464977
• Molecular Formula: C34H38F3N5O2
• Molecular Weight: 605.71 g/mol
• Exact Mass: 605.30
• IUPAC Name: phenyl-[3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]methanone
• SMILES: O=C(c1ccccc1)N1CCC(CCN2CCCN(c3nc4ccccc4n3CCOC(F)(F)F)CC2)(c2ccccc2)C1
• InChI: InChI=1S/C34H38F3N5O2/c35-34(36,37)44-25-24-42-30-15-8-7-14-29(30)38-32(42)40-19-9-18-39(22-23-40)20-16-33(28-12-5-2-6-13-28)17-21-41(26-33)31(43)27-10-3-1-4-11-27/h1-8,10-15H,9,16-26H2
• InChIKey: ZBAPWUZIXXPYPU-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 53.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.71
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of phenyl-[3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]methanone?

The IUPAC name of phenyl-[3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]methanone (CID 18464977) is phenyl-[3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for phenyl-[3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for phenyl-[3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]methanone is O=C(c1ccccc1)N1CCC(CCN2CCCN(c3nc4ccccc4n3CCOC(F)(F)F)CC2)(c2ccccc2)C1.

What is the InChIKey of phenyl-[3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]methanone?

The InChIKey is ZBAPWUZIXXPYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N5O2/c35-34(36,37)44-25-24-42-30-15-8-7-14-29(30)38-32(42)40-19-9-18-39(22-23-40)20-16-33(28-12-5-2-6-13-28)17-21-41(26-33)31(43)27-10-3-1-4-11-27/h1-8,10-15H,9,16-26H2.

What are the key properties of phenyl-[3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]methanone?

phenyl-[3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]methanone has a molecular weight of 605.71 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl-[3-phenyl-3-[2-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 18464977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).