2-[[4-[[1-[5-(4-aminopiperidin-4-yl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile

C38H43F3N6O2 — CID 158464088

About 2-[[4-[[1-[5-(4-aminopiperidin-4-yl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile

2-[[4-[[1-[5-(4-aminopiperidin-4-yl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 158464088) has the molecular formula C38H43F3N6O2 and a molecular weight of 672.80 g/mol. Its IUPAC name is 2-[[4-[[1-[5-(4-aminopiperidin-4-yl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[[1-[5-(4-aminopiperidin-4-yl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile
• PubChem CID: 158464088
• Molecular Formula: C38H43F3N6O2
• Molecular Weight: 672.80 g/mol
• Exact Mass: 672.34
• IUPAC Name: 2-[[4-[[1-[5-(4-aminopiperidin-4-yl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile
• SMILES: N#Cc1ccccc1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCCC(=O)C2(N)CCNCC2)CC1
• InChI: InChI=1S/C38H43F3N6O2/c39-38(40,41)49-32-11-9-29(10-12-32)34-27-47(18-4-3-7-36(48)37(43)14-16-44-17-15-37)35-13-8-28(23-33(34)35)25-45-19-21-46(22-20-45)26-31-6-2-1-5-30(31)24-42/h1-2,5-6,8-13,23,27,44H,3-4,7,14-22,25-26,43H2
• InChIKey: HFNOUKXFFIKEFU-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 99.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.80
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-[5-(4-aminopiperidin-4-yl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile?

The IUPAC name of 2-[[4-[[1-[5-(4-aminopiperidin-4-yl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile (CID 158464088) is 2-[[4-[[1-[5-(4-aminopiperidin-4-yl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[[1-[5-(4-aminopiperidin-4-yl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[[1-[5-(4-aminopiperidin-4-yl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile is N#Cc1ccccc1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCCC(=O)C2(N)CCNCC2)CC1.

What is the InChIKey of 2-[[4-[[1-[5-(4-aminopiperidin-4-yl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile?

The InChIKey is HFNOUKXFFIKEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F3N6O2/c39-38(40,41)49-32-11-9-29(10-12-32)34-27-47(18-4-3-7-36(48)37(43)14-16-44-17-15-37)35-13-8-28(23-33(34)35)25-45-19-21-46(22-20-45)26-31-6-2-1-5-30(31)24-42/h1-2,5-6,8-13,23,27,44H,3-4,7,14-22,25-26,43H2.

What are the key properties of 2-[[4-[[1-[5-(4-aminopiperidin-4-yl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile?

2-[[4-[[1-[5-(4-aminopiperidin-4-yl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 672.80 g/mol, XLogP of 6.22, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[1-[5-(4-aminopiperidin-4-yl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 158464088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).