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

C22H20F3N3O3 — CID 98168461

IUPAC(2R,6R,7S)-7-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCOc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3N3CCCN23)cc1
InChIInChI=1S/C22H20F3N3O3/c1-31-16-8-6-13(7-9-16)18-17-19(27-11-3-10-26(18)27)21(30)28(20(17)29)15-5-2-4-14(12-15)22(23,24)25/h2,4-9,12,17-19H,3,10-11H2,1H3/t17-,18-,19-/m1/s1
InChIKeyAMOGAEUADYNWRW-GUDVDZBRSA-N
MW431.41 g/mol
LogP3.25
Rot. Bonds3

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

(2R,6R,7S)-7-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 98168461) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is (2R,6R,7S)-7-(4-methoxyphenyl)-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-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID98168461
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name(2R,6R,7S)-7-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCOc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3N3CCCN23)cc1
InChIInChI=1S/C22H20F3N3O3/c1-31-16-8-6-13(7-9-16)18-17-19(27-11-3-10-26(18)27)21(30)28(20(17)29)15-5-2-4-14(12-15)22(23,24)25/h2,4-9,12,17-19H,3,10-11H2,1H3/t17-,18-,19-/m1/s1
InChIKeyAMOGAEUADYNWRW-GUDVDZBRSA-N
XLogP3.25
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(2S,6R,7R)-7-phenyl-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7213464
(2S,6R,7R)-7-(4-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 51375559
(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6576897
(2S,6R,7R)-4-(3-methoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7258924
(2S,6S,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7313449
(2R,6S,7S)-4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7313350
4-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3840497
(2R,6S,7S)-7-(4-methoxyphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7315028
(2S,6S,7S)-7-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7276594
(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 11896291
(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6578519

Frequently Asked Questions

What is the IUPAC name of (2R,6R,7S)-7-(4-methoxyphenyl)-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-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 98168461) is (2R,6R,7S)-7-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]3N3CCCN23)cc1.
What is the InChIKey of (2R,6R,7S)-7-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is AMOGAEUADYNWRW-GUDVDZBRSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-31-16-8-6-13(7-9-16)18-17-19(27-11-3-10-26(18)27)21(30)28(20(17)29)15-5-2-4-14(12-15)22(23,24)25/h2,4-9,12,17-19H,3,10-11H2,1H3/t17-,18-,19-/m1/s1.
What are the key properties of (2R,6R,7S)-7-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2R,6R,7S)-7-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 431.41 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7S)-7-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 98168461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).