(3S,3aR,6aS)-3-(4-methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C20H17F3N2O4 — CID 11958789

IUPAC(3S,3aR,6aS)-3-(4-methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3ON2C)cc1
InChIInChI=1S/C20H17F3N2O4/c1-24-16(11-6-8-14(28-2)9-7-11)15-17(29-24)19(27)25(18(15)26)13-5-3-4-12(10-13)20(21,22)23/h3-10,15-17H,1-2H3/t15-,16-,17+/m1/s1
InChIKeyDKWRYMXIZKQQAX-ZACQAIPSSA-N
MW406.36 g/mol
LogP3.19
Rot. Bonds3

About (3S,3aR,6aS)-3-(4-methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aS)-3-(4-methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 11958789) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-(4-methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aR,6aS)-3-(4-methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID11958789
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name(3S,3aR,6aS)-3-(4-methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3ON2C)cc1
InChIInChI=1S/C20H17F3N2O4/c1-24-16(11-6-8-14(28-2)9-7-11)15-17(29-24)19(27)25(18(15)26)13-5-3-4-12(10-13)20(21,22)23/h3-10,15-17H,1-2H3/t15-,16-,17+/m1/s1
InChIKeyDKWRYMXIZKQQAX-ZACQAIPSSA-N
XLogP3.19
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-3-(4-methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aR,6aS)-3-(4-methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 11958789) is (3S,3aR,6aS)-3-(4-methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aR,6aS)-3-(4-methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aR,6aS)-3-(4-methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]3ON2C)cc1.
What is the InChIKey of (3S,3aR,6aS)-3-(4-methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is DKWRYMXIZKQQAX-ZACQAIPSSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c1-24-16(11-6-8-14(28-2)9-7-11)15-17(29-24)19(27)25(18(15)26)13-5-3-4-12(10-13)20(21,22)23/h3-10,15-17H,1-2H3/t15-,16-,17+/m1/s1.
What are the key properties of (3S,3aR,6aS)-3-(4-methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aR,6aS)-3-(4-methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 406.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aS)-3-(4-methoxyphenyl)-2-methyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 11958789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).