[(3aR,6aS)-5-[2-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone

C21H19F3N4O2 — CID 153359249

IUPAC[(3aR,6aS)-5-[2-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
SMILESO=C(c1cn2cccnc2n1)N1C[C@H]2CC(c3ccccc3OC(F)(F)F)C[C@H]2C1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)30-18-5-2-1-4-16(18)13-8-14-10-28(11-15(14)9-13)19(29)17-12-27-7-3-6-25-20(27)26-17/h1-7,12-15H,8-11H2/t13?,14-,15+
InChIKeyGABLBIGWKVMYDW-GOOCMWNKSA-N
MW416.40 g/mol
LogP3.89
Rot. Bonds3

About [(3aR,6aS)-5-[2-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone

[(3aR,6aS)-5-[2-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone (PubChem CID 153359249) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is [(3aR,6aS)-5-[2-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(3aR,6aS)-5-[2-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
PubChem CID153359249
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name[(3aR,6aS)-5-[2-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
SMILESO=C(c1cn2cccnc2n1)N1C[C@H]2CC(c3ccccc3OC(F)(F)F)C[C@H]2C1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)30-18-5-2-1-4-16(18)13-8-14-10-28(11-15(14)9-13)19(29)17-12-27-7-3-6-25-20(27)26-17/h1-7,12-15H,8-11H2/t13?,14-,15+
InChIKeyGABLBIGWKVMYDW-GOOCMWNKSA-N
XLogP3.89
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-5-[2-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone?
The IUPAC name of [(3aR,6aS)-5-[2-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone (CID 153359249) is [(3aR,6aS)-5-[2-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone.
What is the SMILES notation for [(3aR,6aS)-5-[2-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone?
The canonical SMILES for [(3aR,6aS)-5-[2-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone is O=C(c1cn2cccnc2n1)N1C[C@H]2CC(c3ccccc3OC(F)(F)F)C[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-5-[2-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone?
The InChIKey is GABLBIGWKVMYDW-GOOCMWNKSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)30-18-5-2-1-4-16(18)13-8-14-10-28(11-15(14)9-13)19(29)17-12-27-7-3-6-25-20(27)26-17/h1-7,12-15H,8-11H2/t13?,14-,15+.
What are the key properties of [(3aR,6aS)-5-[2-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone?
[(3aR,6aS)-5-[2-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone has a molecular weight of 416.40 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-5-[2-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone is sourced from PubChem (CID 153359249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).