pyrimidin-2-yl-[2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C18H17F3N4O — CID 123611402

IUPACpyrimidin-2-yl-[2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESO=C(c1ncccn1)N1CC2CN(c3ccccc3C(F)(F)F)CC2C1
InChIInChI=1S/C18H17F3N4O/c19-18(20,21)14-4-1-2-5-15(14)24-8-12-10-25(11-13(12)9-24)17(26)16-22-6-3-7-23-16/h1-7,12-13H,8-11H2
InChIKeyBCMSVIDBTABZHY-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.70
Rot. Bonds2

About pyrimidin-2-yl-[2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

pyrimidin-2-yl-[2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 123611402) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is pyrimidin-2-yl-[2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Namepyrimidin-2-yl-[2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID123611402
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Namepyrimidin-2-yl-[2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESO=C(c1ncccn1)N1CC2CN(c3ccccc3C(F)(F)F)CC2C1
InChIInChI=1S/C18H17F3N4O/c19-18(20,21)14-4-1-2-5-15(14)24-8-12-10-25(11-13(12)9-24)17(26)16-22-6-3-7-23-16/h1-7,12-13H,8-11H2
InChIKeyBCMSVIDBTABZHY-UHFFFAOYSA-N
XLogP2.70
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyrimidin-2-yl-[2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of pyrimidin-2-yl-[2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 123611402) is pyrimidin-2-yl-[2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for pyrimidin-2-yl-[2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for pyrimidin-2-yl-[2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is O=C(c1ncccn1)N1CC2CN(c3ccccc3C(F)(F)F)CC2C1.
What is the InChIKey of pyrimidin-2-yl-[2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is BCMSVIDBTABZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O/c19-18(20,21)14-4-1-2-5-15(14)24-8-12-10-25(11-13(12)9-24)17(26)16-22-6-3-7-23-16/h1-7,12-13H,8-11H2.
What are the key properties of pyrimidin-2-yl-[2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
pyrimidin-2-yl-[2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 362.36 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-2-yl-[2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 123611402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).