(2R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),5,12,15,17-pentaene

C25H24F4N2 — CID 86722406

About (2R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),5,12,15,17-pentaene

(2R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),5,12,15,17-pentaene (PubChem CID 86722406) has the molecular formula C25H24F4N2 and a molecular weight of 428.47 g/mol. Its IUPAC name is (2R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),5,12,15,17-pentaene.

Molecular Properties

• Compound Name: (2R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),5,12,15,17-pentaene
• PubChem CID: 86722406
• Molecular Formula: C25H24F4N2
• Molecular Weight: 428.47 g/mol
• Exact Mass: 428.19
• IUPAC Name: (2R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),5,12,15,17-pentaene
• SMILES: CC[C@@]12CCC(C(F)(F)F)=C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
• InChI: InChI=1S/C25H24F4N2/c1-2-24-11-10-19(25(27,28)29)14-18(24)5-3-4-16-13-23-17(12-22(16)24)15-30-31(23)21-8-6-20(26)7-9-21/h6-9,12-15,18H,2-5,10-11H2,1H3/t18-,24-/m1/s1
• InChIKey: ZWMBUXDHIMYILA-HOYKHHGWSA-N
• XLogP: 7.05
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.47
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),5,12,15,17-pentaene?

The IUPAC name of (2R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),5,12,15,17-pentaene (CID 86722406) is (2R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),5,12,15,17-pentaene.

What is the SMILES notation for (2R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),5,12,15,17-pentaene?

The canonical SMILES for (2R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),5,12,15,17-pentaene is CC[C@@]12CCC(C(F)(F)F)=C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.

What is the InChIKey of (2R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),5,12,15,17-pentaene?

The InChIKey is ZWMBUXDHIMYILA-HOYKHHGWSA-N. The full InChI is InChI=1S/C25H24F4N2/c1-2-24-11-10-19(25(27,28)29)14-18(24)5-3-4-16-13-23-17(12-22(16)24)15-30-31(23)21-8-6-20(26)7-9-21/h6-9,12-15,18H,2-5,10-11H2,1H3/t18-,24-/m1/s1.

What are the key properties of (2R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),5,12,15,17-pentaene?

(2R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),5,12,15,17-pentaene has a molecular weight of 428.47 g/mol, XLogP of 7.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7R)-2-ethyl-14-(4-fluorophenyl)-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),5,12,15,17-pentaene is sourced from PubChem (CID 86722406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).