5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one

C38H41Cl2F3N4O2 — CID 158131330

About 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one

5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one (PubChem CID 158131330) has the molecular formula C38H41Cl2F3N4O2 and a molecular weight of 713.67 g/mol. Its IUPAC name is 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one.

Molecular Properties

• Compound Name: 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one
• PubChem CID: 158131330
• Molecular Formula: C38H41Cl2F3N4O2
• Molecular Weight: 713.67 g/mol
• Exact Mass: 712.26
• IUPAC Name: 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one
• SMILES: O=C(CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3c(Cl)cccc3Cl)ccc21)C1CCCCN1
• InChI: InChI=1S/C38H41Cl2F3N4O2/c39-33-6-5-7-34(40)32(33)24-47-22-27-19-28(47)21-46(27)20-25-10-15-36-30(18-25)31(26-11-13-29(14-12-26)49-38(41,42)43)23-45(36)17-4-2-9-37(48)35-8-1-3-16-44-35/h5-7,10-15,18,23,27-28,35,44H,1-4,8-9,16-17,19-22,24H2
• InChIKey: WELRGCRKTGSMHL-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 49.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.67
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one?

The IUPAC name of 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one (CID 158131330) is 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one.

What is the SMILES notation for 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one?

The canonical SMILES for 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one is O=C(CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3c(Cl)cccc3Cl)ccc21)C1CCCCN1.

What is the InChIKey of 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one?

The InChIKey is WELRGCRKTGSMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41Cl2F3N4O2/c39-33-6-5-7-34(40)32(33)24-47-22-27-19-28(47)21-46(27)20-25-10-15-36-30(18-25)31(26-11-13-29(14-12-26)49-38(41,42)43)23-45(36)17-4-2-9-37(48)35-8-1-3-16-44-35/h5-7,10-15,18,23,27-28,35,44H,1-4,8-9,16-17,19-22,24H2.

What are the key properties of 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one?

5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one has a molecular weight of 713.67 g/mol, XLogP of 8.85, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-1-piperidin-2-ylpentan-1-one is sourced from PubChem (CID 158131330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).