4-amino-N-[3-[5-[[6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

C37H41Cl2F3N6O2 — CID 129185897

About 4-amino-N-[3-[5-[[6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide

4-amino-N-[3-[5-[[6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129185897) has the molecular formula C37H41Cl2F3N6O2 and a molecular weight of 729.67 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[[6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[3-[5-[[6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 129185897
• Molecular Formula: C37H41Cl2F3N6O2
• Molecular Weight: 729.67 g/mol
• Exact Mass: 728.26
• IUPAC Name: 4-amino-N-[3-[5-[[6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
• SMILES: NC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5C(C4)C5NCc4c(Cl)cccc4Cl)ccc32)CCNCC1
• InChI: InChI=1S/C37H41Cl2F3N6O2/c38-31-3-1-4-32(39)27(31)18-46-34-29-20-47(21-30(29)34)19-23-5-10-33-26(17-23)28(24-6-8-25(9-7-24)50-37(40,41)42)22-48(33)16-2-13-45-35(49)36(43)11-14-44-15-12-36/h1,3-10,17,22,29-30,34,44,46H,2,11-16,18-21,43H2,(H,45,49)
• InChIKey: SOYOIFGQUVQMGF-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 96.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.67
LogP ≤ 5	6.32
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-amino-N-[3-[5-[[6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 4-amino-N-[3-[5-[[6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129185897) is 4-amino-N-[3-[5-[[6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 4-amino-N-[3-[5-[[6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

The canonical SMILES for 4-amino-N-[3-[5-[[6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is NC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5C(C4)C5NCc4c(Cl)cccc4Cl)ccc32)CCNCC1.

What is the InChIKey of 4-amino-N-[3-[5-[[6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

The InChIKey is SOYOIFGQUVQMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41Cl2F3N6O2/c38-31-3-1-4-32(39)27(31)18-46-34-29-20-47(21-30(29)34)19-23-5-10-33-26(17-23)28(24-6-8-25(9-7-24)50-37(40,41)42)22-48(33)16-2-13-45-35(49)36(43)11-14-44-15-12-36/h1,3-10,17,22,29-30,34,44,46H,2,11-16,18-21,43H2,(H,45,49).

What are the key properties of 4-amino-N-[3-[5-[[6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

4-amino-N-[3-[5-[[6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 729.67 g/mol, XLogP of 6.32, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[3-[5-[[6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129185897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).