[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-2H-triazol-4-yl]methyl]piperazin-1-yl]-[3-methyl-5-(trifluoromethyl)phenyl]methanone

C30H34F3N7O2 — CID 58599407

About [(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-2H-triazol-4-yl]methyl]piperazin-1-yl]-[3-methyl-5-(trifluoromethyl)phenyl]methanone

[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-2H-triazol-4-yl]methyl]piperazin-1-yl]-[3-methyl-5-(trifluoromethyl)phenyl]methanone (PubChem CID 58599407) has the molecular formula C30H34F3N7O2 and a molecular weight of 581.64 g/mol. Its IUPAC name is [(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-2H-triazol-4-yl]methyl]piperazin-1-yl]-[3-methyl-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-2H-triazol-4-yl]methyl]piperazin-1-yl]-[3-methyl-5-(trifluoromethyl)phenyl]methanone
• PubChem CID: 58599407
• Molecular Formula: C30H34F3N7O2
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.27
• IUPAC Name: [(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-2H-triazol-4-yl]methyl]piperazin-1-yl]-[3-methyl-5-(trifluoromethyl)phenyl]methanone
• SMILES: Cc1cc(C(=O)N2CCN(Cc3n[nH]nc3CN3CCOCC3)C[C@H]2Cc2c[nH]c3ccccc23)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H34F3N7O2/c1-20-12-21(14-23(13-20)30(31,32)33)29(41)40-7-6-39(17-24(40)15-22-16-34-26-5-3-2-4-25(22)26)19-28-27(35-37-36-28)18-38-8-10-42-11-9-38/h2-5,12-14,16,24,34H,6-11,15,17-19H2,1H3,(H,35,36,37)/t24-/m1/s1
• InChIKey: IEPQYXIIXCRSJA-XMMPIXPASA-N
• XLogP: 4.01
• TPSA: 93.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-2H-triazol-4-yl]methyl]piperazin-1-yl]-[3-methyl-5-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-2H-triazol-4-yl]methyl]piperazin-1-yl]-[3-methyl-5-(trifluoromethyl)phenyl]methanone (CID 58599407) is [(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-2H-triazol-4-yl]methyl]piperazin-1-yl]-[3-methyl-5-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-2H-triazol-4-yl]methyl]piperazin-1-yl]-[3-methyl-5-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-2H-triazol-4-yl]methyl]piperazin-1-yl]-[3-methyl-5-(trifluoromethyl)phenyl]methanone is Cc1cc(C(=O)N2CCN(Cc3n[nH]nc3CN3CCOCC3)C[C@H]2Cc2c[nH]c3ccccc23)cc(C(F)(F)F)c1.

What is the InChIKey of [(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-2H-triazol-4-yl]methyl]piperazin-1-yl]-[3-methyl-5-(trifluoromethyl)phenyl]methanone?

The InChIKey is IEPQYXIIXCRSJA-XMMPIXPASA-N. The full InChI is InChI=1S/C30H34F3N7O2/c1-20-12-21(14-23(13-20)30(31,32)33)29(41)40-7-6-39(17-24(40)15-22-16-34-26-5-3-2-4-25(22)26)19-28-27(35-37-36-28)18-38-8-10-42-11-9-38/h2-5,12-14,16,24,34H,6-11,15,17-19H2,1H3,(H,35,36,37)/t24-/m1/s1.

What are the key properties of [(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-2H-triazol-4-yl]methyl]piperazin-1-yl]-[3-methyl-5-(trifluoromethyl)phenyl]methanone?

[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-2H-triazol-4-yl]methyl]piperazin-1-yl]-[3-methyl-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 581.64 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-2H-triazol-4-yl]methyl]piperazin-1-yl]-[3-methyl-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58599407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).