methyl 2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylate

C20H21F3N4O2 — CID 86297623

IUPACmethyl 2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1
InChIInChI=1S/C20H21F3N4O2/c1-12-7-16(18(28)29-2)25-19(24-12)27-10-13-8-26(9-14(13)11-27)17-6-4-3-5-15(17)20(21,22)23/h3-7,13-14H,8-11H2,1-2H3/t13-,14+
InChIKeyZCCYWMHVJGKRJT-OKILXGFUSA-N
MW406.41 g/mol
LogP3.16
Rot. Bonds3

About methyl 2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylate

methyl 2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylate (PubChem CID 86297623) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is methyl 2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylate
PubChem CID86297623
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Namemethyl 2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1
InChIInChI=1S/C20H21F3N4O2/c1-12-7-16(18(28)29-2)25-19(24-12)27-10-13-8-26(9-14(13)11-27)17-6-4-3-5-15(17)20(21,22)23/h3-7,13-14H,8-11H2,1-2H3/t13-,14+
InChIKeyZCCYWMHVJGKRJT-OKILXGFUSA-N
XLogP3.16
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylate (CID 86297623) is methyl 2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylate is COC(=O)c1cc(C)nc(N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1.
What is the InChIKey of methyl 2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylate?
The InChIKey is ZCCYWMHVJGKRJT-OKILXGFUSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-12-7-16(18(28)29-2)25-19(24-12)27-10-13-8-26(9-14(13)11-27)17-6-4-3-5-15(17)20(21,22)23/h3-7,13-14H,8-11H2,1-2H3/t13-,14+.
What are the key properties of methyl 2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylate?
methyl 2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylate has a molecular weight of 406.41 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 86297623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).