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

C18H10Cl3F3N4O3 — CID 1471165

IUPAC(3aR,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(2,6-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@@H]2C(c3c(Cl)cccc3Cl)=NO[C@@H]2C1=O
InChIInChI=1S/C18H10Cl3F3N4O3/c1-27(15-10(21)5-7(6-25-15)18(22,23)24)28-16(29)12-13(26-31-14(12)17(28)30)11-8(19)3-2-4-9(11)20/h2-6,12,14H,1H3/t12-,14+/m1/s1
InChIKeyAYOHHULIYDNMGQ-OCCSQVGLSA-N
MW493.66 g/mol
LogP4.20
Rot. Bonds3

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

(3aR,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(2,6-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 1471165) has the molecular formula C18H10Cl3F3N4O3 and a molecular weight of 493.66 g/mol. Its IUPAC name is (3aR,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(2,6-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(2,6-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID1471165
Molecular FormulaC18H10Cl3F3N4O3
Molecular Weight493.66 g/mol
Exact Mass491.98
IUPAC Name(3aR,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(2,6-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@@H]2C(c3c(Cl)cccc3Cl)=NO[C@@H]2C1=O
InChIInChI=1S/C18H10Cl3F3N4O3/c1-27(15-10(21)5-7(6-25-15)18(22,23)24)28-16(29)12-13(26-31-14(12)17(28)30)11-8(19)3-2-4-9(11)20/h2-6,12,14H,1H3/t12-,14+/m1/s1
InChIKeyAYOHHULIYDNMGQ-OCCSQVGLSA-N
XLogP4.20
TPSA75.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(2,6-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(2,6-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 1471165) is (3aR,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(2,6-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(2,6-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(2,6-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@@H]2C(c3c(Cl)cccc3Cl)=NO[C@@H]2C1=O.
What is the InChIKey of (3aR,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(2,6-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is AYOHHULIYDNMGQ-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H10Cl3F3N4O3/c1-27(15-10(21)5-7(6-25-15)18(22,23)24)28-16(29)12-13(26-31-14(12)17(28)30)11-8(19)3-2-4-9(11)20/h2-6,12,14H,1H3/t12-,14+/m1/s1.
What are the key properties of (3aR,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(2,6-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(2,6-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 493.66 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-(2,6-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 1471165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).