(6R,7R)-8-(2,2-diphenylacetyl)-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

C28H22F3N3O3 — CID 58595389

IUPAC(6R,7R)-8-(2,2-diphenylacetyl)-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@H]2[C@H]3CC(CN3C(=O)C(c3ccccc3)c3ccccc3)N2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H22F3N3O3/c29-28(30,31)19-12-7-13-20(14-19)34-26(36)24-22-15-21(33(24)27(34)37)16-32(22)25(35)23(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-14,21-24H,15-16H2/t21?,22-,24-/m1/s1
InChIKeyXSEHVHSWEYFQCG-YUWPFLFCSA-N
MW505.50 g/mol
LogP4.66
Rot. Bonds4

About (6R,7R)-8-(2,2-diphenylacetyl)-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

(6R,7R)-8-(2,2-diphenylacetyl)-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 58595389) has the molecular formula C28H22F3N3O3 and a molecular weight of 505.50 g/mol. Its IUPAC name is (6R,7R)-8-(2,2-diphenylacetyl)-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(6R,7R)-8-(2,2-diphenylacetyl)-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID58595389
Molecular FormulaC28H22F3N3O3
Molecular Weight505.50 g/mol
Exact Mass505.16
IUPAC Name(6R,7R)-8-(2,2-diphenylacetyl)-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@H]2[C@H]3CC(CN3C(=O)C(c3ccccc3)c3ccccc3)N2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H22F3N3O3/c29-28(30,31)19-12-7-13-20(14-19)34-26(36)24-22-15-21(33(24)27(34)37)16-32(22)25(35)23(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-14,21-24H,15-16H2/t21?,22-,24-/m1/s1
InChIKeyXSEHVHSWEYFQCG-YUWPFLFCSA-N
XLogP4.66
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-8-(2,2-diphenylacetyl)-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (6R,7R)-8-(2,2-diphenylacetyl)-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 58595389) is (6R,7R)-8-(2,2-diphenylacetyl)-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (6R,7R)-8-(2,2-diphenylacetyl)-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (6R,7R)-8-(2,2-diphenylacetyl)-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@H]2[C@H]3CC(CN3C(=O)C(c3ccccc3)c3ccccc3)N2C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (6R,7R)-8-(2,2-diphenylacetyl)-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is XSEHVHSWEYFQCG-YUWPFLFCSA-N. The full InChI is InChI=1S/C28H22F3N3O3/c29-28(30,31)19-12-7-13-20(14-19)34-26(36)24-22-15-21(33(24)27(34)37)16-32(22)25(35)23(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-14,21-24H,15-16H2/t21?,22-,24-/m1/s1.
What are the key properties of (6R,7R)-8-(2,2-diphenylacetyl)-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
(6R,7R)-8-(2,2-diphenylacetyl)-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 505.50 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-8-(2,2-diphenylacetyl)-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 58595389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).