(3aS,6aS)-5-benzyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C18H11ClF3N3O3 — CID 1486205

IUPAC(3aS,6aS)-5-benzyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2C(c3ncc(C(F)(F)F)cc3Cl)=NO[C@@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H11ClF3N3O3/c19-11-6-10(18(20,21)22)7-23-13(11)14-12-15(28-24-14)17(27)25(16(12)26)8-9-4-2-1-3-5-9/h1-7,12,15H,8H2/t12-,15-/m0/s1
InChIKeyOXKUMHSBMLQAKC-WFASDCNBSA-N
MW409.75 g/mol
LogP3.04
Rot. Bonds3

About (3aS,6aS)-5-benzyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aS,6aS)-5-benzyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 1486205) has the molecular formula C18H11ClF3N3O3 and a molecular weight of 409.75 g/mol. Its IUPAC name is (3aS,6aS)-5-benzyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-5-benzyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID1486205
Molecular FormulaC18H11ClF3N3O3
Molecular Weight409.75 g/mol
Exact Mass409.04
IUPAC Name(3aS,6aS)-5-benzyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2C(c3ncc(C(F)(F)F)cc3Cl)=NO[C@@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H11ClF3N3O3/c19-11-6-10(18(20,21)22)7-23-13(11)14-12-15(28-24-14)17(27)25(16(12)26)8-9-4-2-1-3-5-9/h1-7,12,15H,8H2/t12-,15-/m0/s1
InChIKeyOXKUMHSBMLQAKC-WFASDCNBSA-N
XLogP3.04
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.75
LogP ≤ 53.04
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

(3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40775251
(3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7613167
3-(2-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4886115
(3aR,6aR)-3-acetyl-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7070358
1-benzyl-3-(4-chlorophenyl)sulfanyl-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 3787369
(3R,3aS,6aS)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6586720
(3S,3aR,6aR)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27851438
2-(benzenesulfonylmethyl)-3-chloro-5-(trifluoromethyl)pyridine
CID 1475890
2-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propyl]isoindole-1,3-dione
CID 68783163
3-acetyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2765328
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-phenylpyrazol-5-amine
CID 103596010
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]isoindole-1,3-dione
CID 8852189

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-benzyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aS)-5-benzyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 1486205) is (3aS,6aS)-5-benzyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-5-benzyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-5-benzyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2C(c3ncc(C(F)(F)F)cc3Cl)=NO[C@@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of (3aS,6aS)-5-benzyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is OXKUMHSBMLQAKC-WFASDCNBSA-N. The full InChI is InChI=1S/C18H11ClF3N3O3/c19-11-6-10(18(20,21)22)7-23-13(11)14-12-15(28-24-14)17(27)25(16(12)26)8-9-4-2-1-3-5-9/h1-7,12,15H,8H2/t12-,15-/m0/s1.
What are the key properties of (3aS,6aS)-5-benzyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aS)-5-benzyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 409.75 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-benzyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 1486205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).