2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide

C26H36F4N6O — CID 155791910

About 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide

2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide (PubChem CID 155791910) has the molecular formula C26H36F4N6O and a molecular weight of 524.61 g/mol. Its IUPAC name is 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
• PubChem CID: 155791910
• Molecular Formula: C26H36F4N6O
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.29
• IUPAC Name: 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
• SMILES: Cc1nc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)n(C)n1
• InChI: InChI=1S/C26H36F4N6O/c1-18-31-23(35(2)34-18)17-24(37)33-21-5-10-25(27,11-6-21)13-16-36-14-8-19-3-4-20(7-12-26(28,29)30)32-22(19)9-15-36/h3-4,21H,5-17H2,1-2H3,(H,33,37)
• InChIKey: QIMHKFJOKFYASY-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?

The IUPAC name of 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide (CID 155791910) is 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide.

What is the SMILES notation for 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?

The canonical SMILES for 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide is Cc1nc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(CCC(F)(F)F)nc4CC3)CC2)n(C)n1.

What is the InChIKey of 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?

The InChIKey is QIMHKFJOKFYASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F4N6O/c1-18-31-23(35(2)34-18)17-24(37)33-21-5-10-25(27,11-6-21)13-16-36-14-8-19-3-4-20(7-12-26(28,29)30)32-22(19)9-15-36/h3-4,21H,5-17H2,1-2H3,(H,33,37).

What are the key properties of 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide?

2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide has a molecular weight of 524.61 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 155791910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).