N-[N'-(2-methylpropyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]-6-morpholin-4-ylpiperidine-3-carboxamide

C23H40F3N7O2 — CID 140675363

About N-[N'-(2-methylpropyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]-6-morpholin-4-ylpiperidine-3-carboxamide

N-[N'-(2-methylpropyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]-6-morpholin-4-ylpiperidine-3-carboxamide (PubChem CID 140675363) has the molecular formula C23H40F3N7O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is N-[N'-(2-methylpropyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]-6-morpholin-4-ylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[N'-(2-methylpropyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]-6-morpholin-4-ylpiperidine-3-carboxamide
• PubChem CID: 140675363
• Molecular Formula: C23H40F3N7O2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.32
• IUPAC Name: N-[N'-(2-methylpropyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]-6-morpholin-4-ylpiperidine-3-carboxamide
• SMILES: CC(C)C/N=C(\NC(=O)C1CCC(N2CCOCC2)NC1)NC1NNC2CC(C(F)(F)F)CCC21
• InChI: InChI=1S/C23H40F3N7O2/c1-14(2)12-28-22(29-20-17-5-4-16(23(24,25)26)11-18(17)31-32-20)30-21(34)15-3-6-19(27-13-15)33-7-9-35-10-8-33/h14-20,27,31-32H,3-13H2,1-2H3,(H2,28,29,30,34)
• InChIKey: GJGNKZJTRCNVKO-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 102.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[N'-(2-methylpropyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]-6-morpholin-4-ylpiperidine-3-carboxamide?

The IUPAC name of N-[N'-(2-methylpropyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]-6-morpholin-4-ylpiperidine-3-carboxamide (CID 140675363) is N-[N'-(2-methylpropyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]-6-morpholin-4-ylpiperidine-3-carboxamide.

What is the SMILES notation for N-[N'-(2-methylpropyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]-6-morpholin-4-ylpiperidine-3-carboxamide?

The canonical SMILES for N-[N'-(2-methylpropyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]-6-morpholin-4-ylpiperidine-3-carboxamide is CC(C)C/N=C(\NC(=O)C1CCC(N2CCOCC2)NC1)NC1NNC2CC(C(F)(F)F)CCC21.

What is the InChIKey of N-[N'-(2-methylpropyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]-6-morpholin-4-ylpiperidine-3-carboxamide?

The InChIKey is GJGNKZJTRCNVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F3N7O2/c1-14(2)12-28-22(29-20-17-5-4-16(23(24,25)26)11-18(17)31-32-20)30-21(34)15-3-6-19(27-13-15)33-7-9-35-10-8-33/h14-20,27,31-32H,3-13H2,1-2H3,(H2,28,29,30,34).

What are the key properties of N-[N'-(2-methylpropyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]-6-morpholin-4-ylpiperidine-3-carboxamide?

N-[N'-(2-methylpropyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]-6-morpholin-4-ylpiperidine-3-carboxamide has a molecular weight of 503.61 g/mol, XLogP of 1.14, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-(2-methylpropyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]-6-morpholin-4-ylpiperidine-3-carboxamide is sourced from PubChem (CID 140675363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).