N-[[6-[difluoro(iodo)methyl]-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

C25H22F6IN9O3 — CID 146527547

About N-[[6-[difluoro(iodo)methyl]-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

N-[[6-[difluoro(iodo)methyl]-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 146527547) has the molecular formula C25H22F6IN9O3 and a molecular weight of 737.40 g/mol. Its IUPAC name is N-[[6-[difluoro(iodo)methyl]-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[6-[difluoro(iodo)methyl]-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
• PubChem CID: 146527547
• Molecular Formula: C25H22F6IN9O3
• Molecular Weight: 737.40 g/mol
• Exact Mass: 737.08
• IUPAC Name: N-[[6-[difluoro(iodo)methyl]-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
• SMILES: O=C(NCc1ccc(C(F)(F)I)nc1)c1cn(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1
• InChI: InChI=1S/C25H22F6IN9O3/c26-17(6-7-40-13-19(36-38-40)22(42)35-11-16-4-5-21(33-10-16)24(27,28)32)12-41-14-20(37-39-41)23(43)34-9-15-2-1-3-18(8-15)44-25(29,30)31/h1-5,8,10,13-14,17H,6-7,9,11-12H2,(H,34,43)(H,35,42)
• InChIKey: MQWCRLUYKOGZHW-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 141.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.40
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[6-[difluoro(iodo)methyl]-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-[[6-[difluoro(iodo)methyl]-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 146527547) is N-[[6-[difluoro(iodo)methyl]-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

What is the SMILES notation for N-[[6-[difluoro(iodo)methyl]-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-[[6-[difluoro(iodo)methyl]-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(NCc1ccc(C(F)(F)I)nc1)c1cn(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1.

What is the InChIKey of N-[[6-[difluoro(iodo)methyl]-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?

The InChIKey is MQWCRLUYKOGZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6IN9O3/c26-17(6-7-40-13-19(36-38-40)22(42)35-11-16-4-5-21(33-10-16)24(27,28)32)12-41-14-20(37-39-41)23(43)34-9-15-2-1-3-18(8-15)44-25(29,30)31/h1-5,8,10,13-14,17H,6-7,9,11-12H2,(H,34,43)(H,35,42).

What are the key properties of N-[[6-[difluoro(iodo)methyl]-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?

N-[[6-[difluoro(iodo)methyl]-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 737.40 g/mol, XLogP of 3.94, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[difluoro(iodo)methyl]-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 146527547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).