3-[6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C30H29F3N6O4 — CID 155194739

About 3-[6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155194739) has the molecular formula C30H29F3N6O4 and a molecular weight of 594.59 g/mol. Its IUPAC name is 3-[6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 155194739
• Molecular Formula: C30H29F3N6O4
• Molecular Weight: 594.59 g/mol
• Exact Mass: 594.22
• IUPAC Name: 3-[6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: CC1(c2cn(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)nn2)CCN(C(=O)C2(C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C30H29F3N6O4/c1-28(11-13-37(14-12-28)27(43)29(9-10-29)30(31,32)33)22-16-38(36-35-22)15-17-5-6-20-24-18(17)3-2-4-19(24)26(42)39(20)21-7-8-23(40)34-25(21)41/h2-6,16,21H,7-15H2,1H3,(H,34,40,41)
• InChIKey: IBOBJQYFIPNMFD-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 117.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.59
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155194739) is 3-[6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC1(c2cn(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)nn2)CCN(C(=O)C2(C(F)(F)F)CC2)CC1.

What is the InChIKey of 3-[6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The InChIKey is IBOBJQYFIPNMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O4/c1-28(11-13-37(14-12-28)27(43)29(9-10-29)30(31,32)33)22-16-38(36-35-22)15-17-5-6-20-24-18(17)3-2-4-19(24)26(42)39(20)21-7-8-23(40)34-25(21)41/h2-6,16,21H,7-15H2,1H3,(H,34,40,41).

What are the key properties of 3-[6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

3-[6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 594.59 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[4-[4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]triazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155194739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).