(4-benzhydrylpiperazin-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

C33H28F3N5O — CID 1207960

About (4-benzhydrylpiperazin-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-benzhydrylpiperazin-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 1207960) has the molecular formula C33H28F3N5O and a molecular weight of 567.62 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-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-benzhydrylpiperazin-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: 1207960
• Molecular Formula: C33H28F3N5O
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.22
• IUPAC Name: (4-benzhydrylpiperazin-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: O=C(c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C33H28F3N5O/c34-33(35,36)31-26-16-15-22-9-7-8-14-25(22)29(26)37-28-21-27(38-41(28)31)32(42)40-19-17-39(18-20-40)30(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-14,21,30H,15-20H2
• InChIKey: HFVDYHIGCUWGJZ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 53.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-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-benzhydrylpiperazin-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 1207960) is (4-benzhydrylpiperazin-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-benzhydrylpiperazin-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-benzhydrylpiperazin-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 O=C(c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3)N1CCN(C(c2ccccc2)c2ccccc2)CC1.

What is the InChIKey of (4-benzhydrylpiperazin-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 HFVDYHIGCUWGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N5O/c34-33(35,36)31-26-16-15-22-9-7-8-14-25(22)29(26)37-28-21-27(38-41(28)31)32(42)40-19-17-39(18-20-40)30(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-14,21,30H,15-20H2.

What are the key properties of (4-benzhydrylpiperazin-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-benzhydrylpiperazin-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 567.62 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzhydrylpiperazin-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 1207960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).