[4-(2-methoxyphenyl)piperazin-1-yl]-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone

C27H24F3N5O2 — CID 3124862

About [4-(2-methoxyphenyl)piperazin-1-yl]-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone

[4-(2-methoxyphenyl)piperazin-1-yl]-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone (PubChem CID 3124862) has the molecular formula C27H24F3N5O2 and a molecular weight of 507.52 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-methoxyphenyl)piperazin-1-yl]-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone
• PubChem CID: 3124862
• Molecular Formula: C27H24F3N5O2
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.19
• IUPAC Name: [4-(2-methoxyphenyl)piperazin-1-yl]-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone
• SMILES: COc1ccccc1N1CCN(C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)CC1
• InChI: InChI=1S/C27H24F3N5O2/c1-37-22-9-5-4-8-21(22)33-12-14-34(15-13-33)26(36)20-16-23-31-24-18-7-3-2-6-17(18)10-11-19(24)25(27(28,29)30)35(23)32-20/h2-9,16H,10-15H2,1H3
• InChIKey: PVTBHJGNMAEKEK-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 62.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone?

The IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone (CID 3124862) is [4-(2-methoxyphenyl)piperazin-1-yl]-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone.

What is the SMILES notation for [4-(2-methoxyphenyl)piperazin-1-yl]-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone?

The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone is COc1ccccc1N1CCN(C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)CC1.

What is the InChIKey of [4-(2-methoxyphenyl)piperazin-1-yl]-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone?

The InChIKey is PVTBHJGNMAEKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2/c1-37-22-9-5-4-8-21(22)33-12-14-34(15-13-33)26(36)20-16-23-31-24-18-7-3-2-6-17(18)10-11-19(24)25(27(28,29)30)35(23)32-20/h2-9,16H,10-15H2,1H3.

What are the key properties of [4-(2-methoxyphenyl)piperazin-1-yl]-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone?

[4-(2-methoxyphenyl)piperazin-1-yl]-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone has a molecular weight of 507.52 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-methoxyphenyl)piperazin-1-yl]-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone is sourced from PubChem (CID 3124862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).