N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(4-hydroxyphenyl)methylamino]piperidine-4-carboxamide

C43H47Cl2F3N6O3 — CID 129185998

About N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(4-hydroxyphenyl)methylamino]piperidine-4-carboxamide

N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(4-hydroxyphenyl)methylamino]piperidine-4-carboxamide (PubChem CID 129185998) has the molecular formula C43H47Cl2F3N6O3 and a molecular weight of 823.79 g/mol. Its IUPAC name is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(4-hydroxyphenyl)methylamino]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(4-hydroxyphenyl)methylamino]piperidine-4-carboxamide
• PubChem CID: 129185998
• Molecular Formula: C43H47Cl2F3N6O3
• Molecular Weight: 823.79 g/mol
• Exact Mass: 822.30
• IUPAC Name: N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(4-hydroxyphenyl)methylamino]piperidine-4-carboxamide
• SMILES: O=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)C1(NCc2ccc(O)cc2)CCNCC1
• InChI: InChI=1S/C43H47Cl2F3N6O3/c44-38-3-1-4-39(45)37(38)28-53-23-21-52(22-24-53)27-31-7-14-40-35(25-31)36(32-8-12-34(13-9-32)57-43(46,47)48)29-54(40)20-2-17-50-41(56)42(15-18-49-19-16-42)51-26-30-5-10-33(55)11-6-30/h1,3-14,25,29,49,51,55H,2,15-24,26-28H2,(H,50,56)
• InChIKey: VISFNTYIZZYHQD-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 94.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.79
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	4
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 N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(4-hydroxyphenyl)methylamino]piperidine-4-carboxamide?

The IUPAC name of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(4-hydroxyphenyl)methylamino]piperidine-4-carboxamide (CID 129185998) is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(4-hydroxyphenyl)methylamino]piperidine-4-carboxamide.

What is the SMILES notation for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(4-hydroxyphenyl)methylamino]piperidine-4-carboxamide?

The canonical SMILES for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(4-hydroxyphenyl)methylamino]piperidine-4-carboxamide is O=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)C1(NCc2ccc(O)cc2)CCNCC1.

What is the InChIKey of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(4-hydroxyphenyl)methylamino]piperidine-4-carboxamide?

The InChIKey is VISFNTYIZZYHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47Cl2F3N6O3/c44-38-3-1-4-39(45)37(38)28-53-23-21-52(22-24-53)27-31-7-14-40-35(25-31)36(32-8-12-34(13-9-32)57-43(46,47)48)29-54(40)20-2-17-50-41(56)42(15-18-49-19-16-42)51-26-30-5-10-33(55)11-6-30/h1,3-14,25,29,49,51,55H,2,15-24,26-28H2,(H,50,56).

What are the key properties of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(4-hydroxyphenyl)methylamino]piperidine-4-carboxamide?

N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(4-hydroxyphenyl)methylamino]piperidine-4-carboxamide has a molecular weight of 823.79 g/mol, XLogP of 7.96, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-4-[(4-hydroxyphenyl)methylamino]piperidine-4-carboxamide is sourced from PubChem (CID 129185998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).