1-(4-amino-1-propanoylpiperidin-4-yl)-5-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]pentan-1-one

C40H46Cl2F3N5O3 — CID 157050140

About 1-(4-amino-1-propanoylpiperidin-4-yl)-5-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]pentan-1-one

1-(4-amino-1-propanoylpiperidin-4-yl)-5-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]pentan-1-one (PubChem CID 157050140) has the molecular formula C40H46Cl2F3N5O3 and a molecular weight of 772.74 g/mol. Its IUPAC name is 1-(4-amino-1-propanoylpiperidin-4-yl)-5-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]pentan-1-one.

Molecular Properties

• Compound Name: 1-(4-amino-1-propanoylpiperidin-4-yl)-5-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]pentan-1-one
• PubChem CID: 157050140
• Molecular Formula: C40H46Cl2F3N5O3
• Molecular Weight: 772.74 g/mol
• Exact Mass: 771.29
• IUPAC Name: 1-(4-amino-1-propanoylpiperidin-4-yl)-5-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]pentan-1-one
• SMILES: CCC(=O)N1CCC(N)(C(=O)CCCCc2cn(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc23)CC1
• InChI: InChI=1S/C40H46Cl2F3N5O3/c1-2-38(52)49-18-16-39(46,17-19-49)37(51)9-4-3-6-29-26-50(30-11-13-31(14-12-30)53-40(43,44)45)36-24-28(10-15-32(29)36)25-47-20-22-48(23-21-47)27-33-34(41)7-5-8-35(33)42/h5,7-8,10-15,24,26H,2-4,6,9,16-23,25,27,46H2,1H3
• InChIKey: WIJPAZZKMRXJBP-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 84.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.74
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1-propanoylpiperidin-4-yl)-5-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]pentan-1-one?

The IUPAC name of 1-(4-amino-1-propanoylpiperidin-4-yl)-5-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]pentan-1-one (CID 157050140) is 1-(4-amino-1-propanoylpiperidin-4-yl)-5-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]pentan-1-one.

What is the SMILES notation for 1-(4-amino-1-propanoylpiperidin-4-yl)-5-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]pentan-1-one?

The canonical SMILES for 1-(4-amino-1-propanoylpiperidin-4-yl)-5-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]pentan-1-one is CCC(=O)N1CCC(N)(C(=O)CCCCc2cn(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc23)CC1.

What is the InChIKey of 1-(4-amino-1-propanoylpiperidin-4-yl)-5-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]pentan-1-one?

The InChIKey is WIJPAZZKMRXJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46Cl2F3N5O3/c1-2-38(52)49-18-16-39(46,17-19-49)37(51)9-4-3-6-29-26-50(30-11-13-31(14-12-30)53-40(43,44)45)36-24-28(10-15-32(29)36)25-47-20-22-48(23-21-47)27-33-34(41)7-5-8-35(33)42/h5,7-8,10-15,24,26H,2-4,6,9,16-23,25,27,46H2,1H3.

What are the key properties of 1-(4-amino-1-propanoylpiperidin-4-yl)-5-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]pentan-1-one?

1-(4-amino-1-propanoylpiperidin-4-yl)-5-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]pentan-1-one has a molecular weight of 772.74 g/mol, XLogP of 8.17, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1-propanoylpiperidin-4-yl)-5-[6-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]indol-3-yl]pentan-1-one is sourced from PubChem (CID 157050140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).