N-(oxetan-3-ylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

C21H24F3N9O3 — CID 118646637

About N-(oxetan-3-ylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

N-(oxetan-3-ylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118646637) has the molecular formula C21H24F3N9O3 and a molecular weight of 507.48 g/mol. Its IUPAC name is N-(oxetan-3-ylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(oxetan-3-ylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
• PubChem CID: 118646637
• Molecular Formula: C21H24F3N9O3
• Molecular Weight: 507.48 g/mol
• Exact Mass: 507.20
• IUPAC Name: N-(oxetan-3-ylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
• SMILES: O=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CCCCn2cc(C(=O)NCC3COC3)nn2)nn1
• InChI: InChI=1S/C21H24F3N9O3/c22-21(23,24)15-3-4-25-16(7-15)9-27-20(35)18-11-33(31-29-18)6-2-1-5-32-10-17(28-30-32)19(34)26-8-14-12-36-13-14/h3-4,7,10-11,14H,1-2,5-6,8-9,12-13H2,(H,26,34)(H,27,35)
• InChIKey: FJRPNJSCCPCDOB-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 141.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(oxetan-3-ylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-(oxetan-3-ylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118646637) is N-(oxetan-3-ylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

What is the SMILES notation for N-(oxetan-3-ylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-(oxetan-3-ylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(NCc1cc(C(F)(F)F)ccn1)c1cn(CCCCn2cc(C(=O)NCC3COC3)nn2)nn1.

What is the InChIKey of N-(oxetan-3-ylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?

The InChIKey is FJRPNJSCCPCDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N9O3/c22-21(23,24)15-3-4-25-16(7-15)9-27-20(35)18-11-33(31-29-18)6-2-1-5-32-10-17(28-30-32)19(34)26-8-14-12-36-13-14/h3-4,7,10-11,14H,1-2,5-6,8-9,12-13H2,(H,26,34)(H,27,35).

What are the key properties of N-(oxetan-3-ylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?

N-(oxetan-3-ylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 507.48 g/mol, XLogP of 1.07, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(oxetan-3-ylmethyl)-1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118646637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).