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

C21H22F3N7O — CID 123842522

IUPAC[2-[6-methyl-2-(trifluoromethyl)-2,5-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCC1=NC(C(F)(F)F)N=C(N2CC3CN(C(=O)c4ccccc4-n4nccn4)CC3C2)C1
InChIInChI=1S/C21H22F3N7O/c1-13-8-18(28-20(27-13)21(22,23)24)29-9-14-11-30(12-15(14)10-29)19(32)16-4-2-3-5-17(16)31-25-6-7-26-31/h2-7,14-15,20H,8-12H2,1H3
InChIKeyYYBSPWKIBNVPDN-UHFFFAOYSA-N
MW445.45 g/mol
LogP2.42
Rot. Bonds2

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

[2-[6-methyl-2-(trifluoromethyl)-2,5-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 123842522) has the molecular formula C21H22F3N7O and a molecular weight of 445.45 g/mol. Its IUPAC name is [2-[6-methyl-2-(trifluoromethyl)-2,5-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[6-methyl-2-(trifluoromethyl)-2,5-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID123842522
Molecular FormulaC21H22F3N7O
Molecular Weight445.45 g/mol
Exact Mass445.18
IUPAC Name[2-[6-methyl-2-(trifluoromethyl)-2,5-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCC1=NC(C(F)(F)F)N=C(N2CC3CN(C(=O)c4ccccc4-n4nccn4)CC3C2)C1
InChIInChI=1S/C21H22F3N7O/c1-13-8-18(28-20(27-13)21(22,23)24)29-9-14-11-30(12-15(14)10-29)19(32)16-4-2-3-5-17(16)31-25-6-7-26-31/h2-7,14-15,20H,8-12H2,1H3
InChIKeyYYBSPWKIBNVPDN-UHFFFAOYSA-N
XLogP2.42
TPSA78.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[6-methyl-2-(trifluoromethyl)-2,5-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[6-methyl-2-(trifluoromethyl)-2,5-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 123842522) is [2-[6-methyl-2-(trifluoromethyl)-2,5-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[6-methyl-2-(trifluoromethyl)-2,5-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[6-methyl-2-(trifluoromethyl)-2,5-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone is CC1=NC(C(F)(F)F)N=C(N2CC3CN(C(=O)c4ccccc4-n4nccn4)CC3C2)C1.
What is the InChIKey of [2-[6-methyl-2-(trifluoromethyl)-2,5-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is YYBSPWKIBNVPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O/c1-13-8-18(28-20(27-13)21(22,23)24)29-9-14-11-30(12-15(14)10-29)19(32)16-4-2-3-5-17(16)31-25-6-7-26-31/h2-7,14-15,20H,8-12H2,1H3.
What are the key properties of [2-[6-methyl-2-(trifluoromethyl)-2,5-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone?
[2-[6-methyl-2-(trifluoromethyl)-2,5-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 445.45 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-methyl-2-(trifluoromethyl)-2,5-dihydropyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 123842522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).