4-[1-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine

C38H44ClF3N6O — CID 145323475

About 4-[1-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine

4-[1-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine (PubChem CID 145323475) has the molecular formula C38H44ClF3N6O and a molecular weight of 693.26 g/mol. Its IUPAC name is 4-[1-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine.

Molecular Properties

• Compound Name: 4-[1-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine
• PubChem CID: 145323475
• Molecular Formula: C38H44ClF3N6O
• Molecular Weight: 693.26 g/mol
• Exact Mass: 692.32
• IUPAC Name: 4-[1-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine
• SMILES: C=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3ccccc3Cl)ccc21)C1(N)CCNCC1
• InChI: InChI=1S/C38H44ClF3N6O/c1-26(37(43)13-16-44-17-14-37)45-15-4-18-46-25-34(28-8-10-32(11-9-28)49-38(40,41)42)33-19-27(7-12-36(33)46)21-47-23-31-20-30(47)24-48(31)22-29-5-2-3-6-35(29)39/h2-3,5-12,19,25,30-31,44-45H,1,4,13-18,20-24,43H2
• InChIKey: GBBRXTGAPHAHRV-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 70.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.26
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
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-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine?

The IUPAC name of 4-[1-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine (CID 145323475) is 4-[1-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine.

What is the SMILES notation for 4-[1-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine?

The canonical SMILES for 4-[1-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine is C=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3ccccc3Cl)ccc21)C1(N)CCNCC1.

What is the InChIKey of 4-[1-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine?

The InChIKey is GBBRXTGAPHAHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClF3N6O/c1-26(37(43)13-16-44-17-14-37)45-15-4-18-46-25-34(28-8-10-32(11-9-28)49-38(40,41)42)33-19-27(7-12-36(33)46)21-47-23-31-20-30(47)24-48(31)22-29-5-2-3-6-35(29)39/h2-3,5-12,19,25,30-31,44-45H,1,4,13-18,20-24,43H2.

What are the key properties of 4-[1-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine?

4-[1-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine has a molecular weight of 693.26 g/mol, XLogP of 6.89, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propylamino]ethenyl]piperidin-4-amine is sourced from PubChem (CID 145323475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).