N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide

C38H45F3N6O2 — CID 129201043

About N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide

N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide (PubChem CID 129201043) has the molecular formula C38H45F3N6O2 and a molecular weight of 674.81 g/mol. Its IUPAC name is N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
• PubChem CID: 129201043
• Molecular Formula: C38H45F3N6O2
• Molecular Weight: 674.81 g/mol
• Exact Mass: 674.36
• IUPAC Name: N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
• SMILES: Cc1cccc(C)c1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1CNCCN1
• InChI: InChI=1S/C38H45F3N6O2/c1-25-5-3-6-26(2)33(25)23-47-22-29-18-30(47)21-46(29)20-27-7-12-36-32(17-27)34(28-8-10-31(11-9-28)49-38(39,40)41)24-45(36)16-4-13-44-37(48)35-19-42-14-15-43-35/h3,5-12,17,24,29-30,35,42-43H,4,13-16,18-23H2,1-2H3,(H,44,48)
• InChIKey: QAHKRGVDEMCLRC-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 73.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.81
LogP ≤ 5	5.35
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 N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide?

The IUPAC name of N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide (CID 129201043) is N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide.

What is the SMILES notation for N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide?

The canonical SMILES for N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide is Cc1cccc(C)c1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCNC(=O)C1CNCCN1.

What is the InChIKey of N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide?

The InChIKey is QAHKRGVDEMCLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F3N6O2/c1-25-5-3-6-26(2)33(25)23-47-22-29-18-30(47)21-46(29)20-27-7-12-36-32(17-27)34(28-8-10-31(11-9-28)49-38(39,40)41)24-45(36)16-4-13-44-37(48)35-19-42-14-15-43-35/h3,5-12,17,24,29-30,35,42-43H,4,13-16,18-23H2,1-2H3,(H,44,48).

What are the key properties of N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide?

N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide has a molecular weight of 674.81 g/mol, XLogP of 5.35, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[[5-[(2,6-dimethylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide is sourced from PubChem (CID 129201043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).