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

C20H18F3N7O — CID 67116484

IUPAC[2-(triazol-2-yl)phenyl]-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1
InChIInChI=1S/C20H18F3N7O/c21-20(22,23)17-5-6-24-19(27-17)29-11-13-9-28(10-14(13)12-29)18(31)15-3-1-2-4-16(15)30-25-7-8-26-30/h1-8,13-14H,9-12H2
InChIKeyHHPWSTKAICSQBO-UHFFFAOYSA-N
MW429.41 g/mol
LogP2.28
Rot. Bonds3

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

[2-(triazol-2-yl)phenyl]-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 67116484) has the molecular formula C20H18F3N7O and a molecular weight of 429.41 g/mol. Its IUPAC name is [2-(triazol-2-yl)phenyl]-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name[2-(triazol-2-yl)phenyl]-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID67116484
Molecular FormulaC20H18F3N7O
Molecular Weight429.41 g/mol
Exact Mass429.15
IUPAC Name[2-(triazol-2-yl)phenyl]-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1
InChIInChI=1S/C20H18F3N7O/c21-20(22,23)17-5-6-24-19(27-17)29-11-13-9-28(10-14(13)12-29)18(31)15-3-1-2-4-16(15)30-25-7-8-26-30/h1-8,13-14H,9-12H2
InChIKeyHHPWSTKAICSQBO-UHFFFAOYSA-N
XLogP2.28
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(triazol-2-yl)phenyl]-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of [2-(triazol-2-yl)phenyl]-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 67116484) is [2-(triazol-2-yl)phenyl]-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for [2-(triazol-2-yl)phenyl]-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for [2-(triazol-2-yl)phenyl]-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is O=C(c1ccccc1-n1nccn1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1.
What is the InChIKey of [2-(triazol-2-yl)phenyl]-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is HHPWSTKAICSQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O/c21-20(22,23)17-5-6-24-19(27-17)29-11-13-9-28(10-14(13)12-29)18(31)15-3-1-2-4-16(15)30-25-7-8-26-30/h1-8,13-14H,9-12H2.
What are the key properties of [2-(triazol-2-yl)phenyl]-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
[2-(triazol-2-yl)phenyl]-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 429.41 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(triazol-2-yl)phenyl]-[2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 67116484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).