1-[4-[4-[[5-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C27H27F5N10O3 — CID 118646581

About 1-[4-[4-[[5-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[4-[4-[[5-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118646581) has the molecular formula C27H27F5N10O3 and a molecular weight of 634.57 g/mol. Its IUPAC name is 1-[4-[4-[[5-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[4-[[5-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• PubChem CID: 118646581
• Molecular Formula: C27H27F5N10O3
• Molecular Weight: 634.57 g/mol
• Exact Mass: 634.22
• IUPAC Name: 1-[4-[4-[[5-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
• SMILES: O=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCn2cc(C(=O)NCc3cncc(N4CC(F)(F)C4)c3)nn2)nn1
• InChI: InChI=1S/C27H27F5N10O3/c28-26(29)16-40(17-26)20-8-19(10-33-13-20)12-35-25(44)23-15-42(39-37-23)7-2-1-6-41-14-22(36-38-41)24(43)34-11-18-4-3-5-21(9-18)45-27(30,31)32/h3-5,8-10,13-15H,1-2,6-7,11-12,16-17H2,(H,34,43)(H,35,44)
• InChIKey: IPQRYABLOUGORR-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 144.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.57
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[4-[[5-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118646581) is 1-[4-[4-[[5-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[4-[[5-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[4-[[5-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCn2cc(C(=O)NCc3cncc(N4CC(F)(F)C4)c3)nn2)nn1.

What is the InChIKey of 1-[4-[4-[[5-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

The InChIKey is IPQRYABLOUGORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F5N10O3/c28-26(29)16-40(17-26)20-8-19(10-33-13-20)12-35-25(44)23-15-42(39-37-23)7-2-1-6-41-14-22(36-38-41)24(43)34-11-18-4-3-5-21(9-18)45-27(30,31)32/h3-5,8-10,13-15H,1-2,6-7,11-12,16-17H2,(H,34,43)(H,35,44).

What are the key properties of 1-[4-[4-[[5-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?

1-[4-[4-[[5-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 634.57 g/mol, XLogP of 2.96, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[5-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118646581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).