1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-propoxypropan-1-one;propane

C20H31F3N4O2 — CID 171100001

IUPAC1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-propoxypropan-1-one;propane
SMILESCCC.CCCOCCC(=O)N1C[C@@H]2CN(c3ncc(C(F)(F)F)cn3)C[C@@H]2C1
InChIInChI=1S/C17H23F3N4O2.C3H8/c1-2-4-26-5-3-15(25)23-8-12-10-24(11-13(12)9-23)16-21-6-14(7-22-16)17(18,19)20;1-3-2/h6-7,12-13H,2-5,8-11H2,1H3;3H2,1-2H3/t12-,13+;
InChIKeyYBOMQTZDEOINEM-OEEJBDNKSA-N
MW416.49 g/mol
LogP3.62
Rot. Bonds6

About 1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-propoxypropan-1-one;propane

1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-propoxypropan-1-one;propane (PubChem CID 171100001) has the molecular formula C20H31F3N4O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-propoxypropan-1-one;propane.

Molecular Properties

Compound Name1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-propoxypropan-1-one;propane
PubChem CID171100001
Molecular FormulaC20H31F3N4O2
Molecular Weight416.49 g/mol
Exact Mass416.24
IUPAC Name1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-propoxypropan-1-one;propane
SMILESCCC.CCCOCCC(=O)N1C[C@@H]2CN(c3ncc(C(F)(F)F)cn3)C[C@@H]2C1
InChIInChI=1S/C17H23F3N4O2.C3H8/c1-2-4-26-5-3-15(25)23-8-12-10-24(11-13(12)9-23)16-21-6-14(7-22-16)17(18,19)20;1-3-2/h6-7,12-13H,2-5,8-11H2,1H3;3H2,1-2H3/t12-,13+;
InChIKeyYBOMQTZDEOINEM-OEEJBDNKSA-N
XLogP3.62
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-propoxypropan-1-one;propane 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 1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-propoxypropan-1-one;propane?
The IUPAC name of 1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-propoxypropan-1-one;propane (CID 171100001) is 1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-propoxypropan-1-one;propane.
What is the SMILES notation for 1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-propoxypropan-1-one;propane?
The canonical SMILES for 1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-propoxypropan-1-one;propane is CCC.CCCOCCC(=O)N1C[C@@H]2CN(c3ncc(C(F)(F)F)cn3)C[C@@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-propoxypropan-1-one;propane?
The InChIKey is YBOMQTZDEOINEM-OEEJBDNKSA-N. The full InChI is InChI=1S/C17H23F3N4O2.C3H8/c1-2-4-26-5-3-15(25)23-8-12-10-24(11-13(12)9-23)16-21-6-14(7-22-16)17(18,19)20;1-3-2/h6-7,12-13H,2-5,8-11H2,1H3;3H2,1-2H3/t12-,13+;.
What are the key properties of 1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-propoxypropan-1-one;propane?
1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-propoxypropan-1-one;propane has a molecular weight of 416.49 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-propoxypropan-1-one;propane is sourced from PubChem (CID 171100001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).