4-[1-[3-[5-[3-[4-[(2,6-dichlorophenyl)methyl]-6-methylpiperazin-2-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine

C40H49Cl2F3N6O — CID 145323649

About 4-[1-[3-[5-[3-[4-[(2,6-dichlorophenyl)methyl]-6-methylpiperazin-2-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine

4-[1-[3-[5-[3-[4-[(2,6-dichlorophenyl)methyl]-6-methylpiperazin-2-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine (PubChem CID 145323649) has the molecular formula C40H49Cl2F3N6O and a molecular weight of 757.77 g/mol. Its IUPAC name is 4-[1-[3-[5-[3-[4-[(2,6-dichlorophenyl)methyl]-6-methylpiperazin-2-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine.

Molecular Properties

• Compound Name: 4-[1-[3-[5-[3-[4-[(2,6-dichlorophenyl)methyl]-6-methylpiperazin-2-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine
• PubChem CID: 145323649
• Molecular Formula: C40H49Cl2F3N6O
• Molecular Weight: 757.77 g/mol
• Exact Mass: 756.33
• IUPAC Name: 4-[1-[3-[5-[3-[4-[(2,6-dichlorophenyl)methyl]-6-methylpiperazin-2-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine
• SMILES: C=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CCCC3CN(Cc4c(Cl)cccc4Cl)CC(C)N3)ccc21)C1(N)CCNCC1
• InChI: InChI=1S/C40H49Cl2F3N6O/c1-27-23-50(25-35-36(41)8-4-9-37(35)42)24-31(49-27)7-3-6-29-10-15-38-33(22-29)34(30-11-13-32(14-12-30)52-40(43,44)45)26-51(38)21-5-18-48-28(2)39(46)16-19-47-20-17-39/h4,8-15,22,26-27,31,47-49H,2-3,5-7,16-21,23-25,46H2,1H3
• InChIKey: UKURWXMYNDAJTM-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 79.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.77
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	4
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 4-[1-[3-[5-[3-[4-[(2,6-dichlorophenyl)methyl]-6-methylpiperazin-2-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine?

The IUPAC name of 4-[1-[3-[5-[3-[4-[(2,6-dichlorophenyl)methyl]-6-methylpiperazin-2-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine (CID 145323649) is 4-[1-[3-[5-[3-[4-[(2,6-dichlorophenyl)methyl]-6-methylpiperazin-2-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine.

What is the SMILES notation for 4-[1-[3-[5-[3-[4-[(2,6-dichlorophenyl)methyl]-6-methylpiperazin-2-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine?

The canonical SMILES for 4-[1-[3-[5-[3-[4-[(2,6-dichlorophenyl)methyl]-6-methylpiperazin-2-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine is C=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CCCC3CN(Cc4c(Cl)cccc4Cl)CC(C)N3)ccc21)C1(N)CCNCC1.

What is the InChIKey of 4-[1-[3-[5-[3-[4-[(2,6-dichlorophenyl)methyl]-6-methylpiperazin-2-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine?

The InChIKey is UKURWXMYNDAJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49Cl2F3N6O/c1-27-23-50(25-35-36(41)8-4-9-37(35)42)24-31(49-27)7-3-6-29-10-15-38-33(22-29)34(30-11-13-32(14-12-30)52-40(43,44)45)26-51(38)21-5-18-48-28(2)39(46)16-19-47-20-17-39/h4,8-15,22,26-27,31,47-49H,2-3,5-7,16-21,23-25,46H2,1H3.

What are the key properties of 4-[1-[3-[5-[3-[4-[(2,6-dichlorophenyl)methyl]-6-methylpiperazin-2-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine?

4-[1-[3-[5-[3-[4-[(2,6-dichlorophenyl)methyl]-6-methylpiperazin-2-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine has a molecular weight of 757.77 g/mol, XLogP of 8.27, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-[5-[3-[4-[(2,6-dichlorophenyl)methyl]-6-methylpiperazin-2-yl]propyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine is sourced from PubChem (CID 145323649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).