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

C21H20ClF3N4O4 — CID 27863074

IUPAC(3S,3aS,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@@H]2[C@@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@H]3ON2C)cc1
InChIInChI=1S/C21H20ClF3N4O4/c1-28-16(11-3-5-13(32-2)6-4-11)15-17(33-28)20(31)29(19(15)30)8-7-26-18-14(22)9-12(10-27-18)21(23,24)25/h3-6,9-10,15-17H,7-8H2,1-2H3,(H,26,27)/t15-,16+,17+/m0/s1
InChIKeyOFHVCFCZKMVWME-GVDBMIGSSA-N
MW484.86 g/mol
LogP3.15
Rot. Bonds6

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

(3S,3aS,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 27863074) has the molecular formula C21H20ClF3N4O4 and a molecular weight of 484.86 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID27863074
Molecular FormulaC21H20ClF3N4O4
Molecular Weight484.86 g/mol
Exact Mass484.11
IUPAC Name(3S,3aS,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@@H]2[C@@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@H]3ON2C)cc1
InChIInChI=1S/C21H20ClF3N4O4/c1-28-16(11-3-5-13(32-2)6-4-11)15-17(33-28)20(31)29(19(15)30)8-7-26-18-14(22)9-12(10-27-18)21(23,24)25/h3-6,9-10,15-17H,7-8H2,1-2H3,(H,26,27)/t15-,16+,17+/m0/s1
InChIKeyOFHVCFCZKMVWME-GVDBMIGSSA-N
XLogP3.15
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.86
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 27863074) is (3S,3aS,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc([C@@H]2[C@@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@H]3ON2C)cc1.
What is the InChIKey of (3S,3aS,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is OFHVCFCZKMVWME-GVDBMIGSSA-N. The full InChI is InChI=1S/C21H20ClF3N4O4/c1-28-16(11-3-5-13(32-2)6-4-11)15-17(33-28)20(31)29(19(15)30)8-7-26-18-14(22)9-12(10-27-18)21(23,24)25/h3-6,9-10,15-17H,7-8H2,1-2H3,(H,26,27)/t15-,16+,17+/m0/s1.
What are the key properties of (3S,3aS,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 484.86 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 27863074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).