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

C15H18F3IN4O2 — CID 174315346

IUPAC1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(iodomethoxy)propan-1-one
SMILESO=C(CCOCI)N1C[C@@H]2CN(c3ncc(C(F)(F)F)cn3)C[C@@H]2C1
InChIInChI=1S/C15H18F3IN4O2/c16-15(17,18)12-3-20-14(21-4-12)23-7-10-5-22(6-11(10)8-23)13(24)1-2-25-9-19/h3-4,10-11H,1-2,5-9H2/t10-,11+
InChIKeyOXAGHDRWPNQZOW-PHIMTYICSA-N
MW470.23 g/mol
LogP2.19
Rot. Bonds5

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

1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(iodomethoxy)propan-1-one (PubChem CID 174315346) has the molecular formula C15H18F3IN4O2 and a molecular weight of 470.23 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-(iodomethoxy)propan-1-one.

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-(iodomethoxy)propan-1-one
PubChem CID174315346
Molecular FormulaC15H18F3IN4O2
Molecular Weight470.23 g/mol
Exact Mass470.04
IUPAC Name1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(iodomethoxy)propan-1-one
SMILESO=C(CCOCI)N1C[C@@H]2CN(c3ncc(C(F)(F)F)cn3)C[C@@H]2C1
InChIInChI=1S/C15H18F3IN4O2/c16-15(17,18)12-3-20-14(21-4-12)23-7-10-5-22(6-11(10)8-23)13(24)1-2-25-9-19/h3-4,10-11H,1-2,5-9H2/t10-,11+
InChIKeyOXAGHDRWPNQZOW-PHIMTYICSA-N
XLogP2.19
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.23
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(iodomethoxy)propan-1-one?
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-(iodomethoxy)propan-1-one (CID 174315346) is 1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(iodomethoxy)propan-1-one.
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-(iodomethoxy)propan-1-one?
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-(iodomethoxy)propan-1-one is O=C(CCOCI)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-(iodomethoxy)propan-1-one?
The InChIKey is OXAGHDRWPNQZOW-PHIMTYICSA-N. The full InChI is InChI=1S/C15H18F3IN4O2/c16-15(17,18)12-3-20-14(21-4-12)23-7-10-5-22(6-11(10)8-23)13(24)1-2-25-9-19/h3-4,10-11H,1-2,5-9H2/t10-,11+.
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-(iodomethoxy)propan-1-one?
1-[(3aS,6aR)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(iodomethoxy)propan-1-one has a molecular weight of 470.23 g/mol, XLogP of 2.19, 5 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-(iodomethoxy)propan-1-one is sourced from PubChem (CID 174315346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).