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

C21H18F3N3O2 — CID 7213464

IUPAC(2S,6R,7R)-7-phenyl-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@H]2[C@@H](C(=O)N1c1cccc(C(F)(F)F)c1)N1CCCN1[C@H]2c1ccccc1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)14-8-4-9-15(12-14)27-19(28)16-17(13-6-2-1-3-7-13)25-10-5-11-26(25)18(16)20(27)29/h1-4,6-9,12,16-18H,5,10-11H2/t16-,17+,18+/m1/s1
InChIKeyLPQXAUCZLPZYGO-SQNIBIBYSA-N
MW401.39 g/mol
LogP3.24
Rot. Bonds2

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

(2S,6R,7R)-7-phenyl-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 7213464) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is (2S,6R,7R)-7-phenyl-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2S,6R,7R)-7-phenyl-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID7213464
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name(2S,6R,7R)-7-phenyl-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@H]2[C@@H](C(=O)N1c1cccc(C(F)(F)F)c1)N1CCCN1[C@H]2c1ccccc1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)14-8-4-9-15(12-14)27-19(28)16-17(13-6-2-1-3-7-13)25-10-5-11-26(25)18(16)20(27)29/h1-4,6-9,12,16-18H,5,10-11H2/t16-,17+,18+/m1/s1
InChIKeyLPQXAUCZLPZYGO-SQNIBIBYSA-N
XLogP3.24
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.24
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 (2S,6R,7R)-7-phenyl-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2S,6R,7R)-7-phenyl-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 7213464) is (2S,6R,7R)-7-phenyl-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2S,6R,7R)-7-phenyl-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2S,6R,7R)-7-phenyl-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](C(=O)N1c1cccc(C(F)(F)F)c1)N1CCCN1[C@H]2c1ccccc1.
What is the InChIKey of (2S,6R,7R)-7-phenyl-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is LPQXAUCZLPZYGO-SQNIBIBYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c22-21(23,24)14-8-4-9-15(12-14)27-19(28)16-17(13-6-2-1-3-7-13)25-10-5-11-26(25)18(16)20(27)29/h1-4,6-9,12,16-18H,5,10-11H2/t16-,17+,18+/m1/s1.
What are the key properties of (2S,6R,7R)-7-phenyl-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2S,6R,7R)-7-phenyl-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 401.39 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7R)-7-phenyl-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 7213464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).