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

C37H42Cl2F3N5O2 — CID 122471402

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

1-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]cyclohexane-1-carboxamide (PubChem CID 122471402) has the molecular formula C37H42Cl2F3N5O2 and a molecular weight of 716.68 g/mol. Its IUPAC name is 1-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]cyclohexane-1-carboxamide
• PubChem CID: 122471402
• Molecular Formula: C37H42Cl2F3N5O2
• Molecular Weight: 716.68 g/mol
• Exact Mass: 715.27
• IUPAC Name: 1-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]cyclohexane-1-carboxamide
• SMILES: NC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCCCC1
• InChI: InChI=1S/C37H42Cl2F3N5O2/c38-32-6-4-7-33(39)31(32)24-46-20-18-45(19-21-46)23-26-8-13-34-29(22-26)30(27-9-11-28(12-10-27)49-37(40,41)42)25-47(34)17-5-16-44-35(48)36(43)14-2-1-3-15-36/h4,6-13,22,25H,1-3,5,14-21,23-24,43H2,(H,44,48)
• InChIKey: ZNAGCOLLHKNGBD-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 75.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.68
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]cyclohexane-1-carboxamide?

The IUPAC name of 1-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]cyclohexane-1-carboxamide (CID 122471402) is 1-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 1-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]cyclohexane-1-carboxamide is NC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5c(Cl)cccc5Cl)CC4)ccc32)CCCCC1.

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

The InChIKey is ZNAGCOLLHKNGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42Cl2F3N5O2/c38-32-6-4-7-33(39)31(32)24-46-20-18-45(19-21-46)23-26-8-13-34-29(22-26)30(27-9-11-28(12-10-27)49-37(40,41)42)25-47(34)17-5-16-44-35(48)36(43)14-2-1-3-15-36/h4,6-13,22,25H,1-3,5,14-21,23-24,43H2,(H,44,48).

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

1-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]cyclohexane-1-carboxamide has a molecular weight of 716.68 g/mol, XLogP of 8.00, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 122471402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).