(2R,6R,7S)-7-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

C21H17F4N3O2 — CID 98344804

IUPAC(2R,6R,7S)-7-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@@H]2[C@@H](c3ccc(F)cc3)N3CCCN3[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F4N3O2/c22-14-7-5-12(6-8-14)17-16-18(27-10-2-9-26(17)27)20(30)28(19(16)29)15-4-1-3-13(11-15)21(23,24)25/h1,3-8,11,16-18H,2,9-10H2/t16-,17-,18-/m1/s1
InChIKeyRASNOJDOUWQTMT-KZNAEPCWSA-N
MW419.38 g/mol
LogP3.38
Rot. Bonds2

About (2R,6R,7S)-7-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

(2R,6R,7S)-7-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 98344804) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is (2R,6R,7S)-7-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2R,6R,7S)-7-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID98344804
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name(2R,6R,7S)-7-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@@H]2[C@@H](c3ccc(F)cc3)N3CCCN3[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F4N3O2/c22-14-7-5-12(6-8-14)17-16-18(27-10-2-9-26(17)27)20(30)28(19(16)29)15-4-1-3-13(11-15)21(23,24)25/h1,3-8,11,16-18H,2,9-10H2/t16-,17-,18-/m1/s1
InChIKeyRASNOJDOUWQTMT-KZNAEPCWSA-N
XLogP3.38
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6R,7S)-7-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2R,6R,7S)-7-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 98344804) is (2R,6R,7S)-7-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2R,6R,7S)-7-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2R,6R,7S)-7-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is O=C1[C@@H]2[C@@H](c3ccc(F)cc3)N3CCCN3[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R,6R,7S)-7-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is RASNOJDOUWQTMT-KZNAEPCWSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c22-14-7-5-12(6-8-14)17-16-18(27-10-2-9-26(17)27)20(30)28(19(16)29)15-4-1-3-13(11-15)21(23,24)25/h1,3-8,11,16-18H,2,9-10H2/t16-,17-,18-/m1/s1.
What are the key properties of (2R,6R,7S)-7-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2R,6R,7S)-7-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 419.38 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7S)-7-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 98344804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).