2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide

C27H27ClF3N5O3 — CID 118270966

About 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide

2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 118270966) has the molecular formula C27H27ClF3N5O3 and a molecular weight of 561.99 g/mol. Its IUPAC name is 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 118270966
• Molecular Formula: C27H27ClF3N5O3
• Molecular Weight: 561.99 g/mol
• Exact Mass: 561.18
• IUPAC Name: 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: Cc1nnc2n1-c1ccc(OC(F)(F)F)cc1C(c1ccc(Cl)cc1)=C[C@H]2CC(=O)NCCN1CCOCC1
• InChI: InChI=1S/C27H27ClF3N5O3/c1-17-33-34-26-19(15-25(37)32-8-9-35-10-12-38-13-11-35)14-22(18-2-4-20(28)5-3-18)23-16-21(39-27(29,30)31)6-7-24(23)36(17)26/h2-7,14,16,19H,8-13,15H2,1H3,(H,32,37)/t19-/m0/s1
• InChIKey: APTIUXXMSVHXOB-IBGZPJMESA-N
• XLogP: 4.50
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.99
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide?

The IUPAC name of 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide (CID 118270966) is 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide.

What is the SMILES notation for 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide?

The canonical SMILES for 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide is Cc1nnc2n1-c1ccc(OC(F)(F)F)cc1C(c1ccc(Cl)cc1)=C[C@H]2CC(=O)NCCN1CCOCC1.

What is the InChIKey of 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide?

The InChIKey is APTIUXXMSVHXOB-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27ClF3N5O3/c1-17-33-34-26-19(15-25(37)32-8-9-35-10-12-38-13-11-35)14-22(18-2-4-20(28)5-3-18)23-16-21(39-27(29,30)31)6-7-24(23)36(17)26/h2-7,14,16,19H,8-13,15H2,1H3,(H,32,37)/t19-/m0/s1.

What are the key properties of 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide?

2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 561.99 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-6-(4-chlorophenyl)-1-methyl-8-(trifluoromethoxy)-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 118270966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).