4-[2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one

C21H19F4N5OS — CID 71767612

IUPAC4-[2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
SMILESO=c1nc(N2CC3CN(c4ccc(F)cc4)CC3C2)ncn1Cc1ccc(C(F)(F)F)s1
InChIInChI=1S/C21H19F4N5OS/c22-15-1-3-16(4-2-15)28-7-13-9-29(10-14(13)8-28)19-26-12-30(20(31)27-19)11-17-5-6-18(32-17)21(23,24)25/h1-6,12-14H,7-11H2
InChIKeyBQAYQLRAVTXCHC-UHFFFAOYSA-N
MW465.48 g/mol
LogP3.48
Rot. Bonds4

About 4-[2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one

4-[2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one (PubChem CID 71767612) has the molecular formula C21H19F4N5OS and a molecular weight of 465.48 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
PubChem CID71767612
Molecular FormulaC21H19F4N5OS
Molecular Weight465.48 g/mol
Exact Mass465.12
IUPAC Name4-[2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
SMILESO=c1nc(N2CC3CN(c4ccc(F)cc4)CC3C2)ncn1Cc1ccc(C(F)(F)F)s1
InChIInChI=1S/C21H19F4N5OS/c22-15-1-3-16(4-2-15)28-7-13-9-29(10-14(13)8-28)19-26-12-30(20(31)27-19)11-17-5-6-18(32-17)21(23,24)25/h1-6,12-14H,7-11H2
InChIKeyBQAYQLRAVTXCHC-UHFFFAOYSA-N
XLogP3.48
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one with MolForge

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Related Compounds

1-[[5-(Difluoromethyl)thiophen-2-yl]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,5-triazin-2-one
CID 117839196
4-[2-(4-Fluorophenyl)-2,8-diazaspiro[4.5]decan-8-yl]-6-methyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839352
4-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]amino]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839877
4-[[1-(4-Fluorophenyl)pyrrolidin-3-yl]amino]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 117839878
4-[4-(4-Fluorophenyl)piperazin-1-yl]-1-[(5-fluorothiophen-2-yl)methyl]-1,3,5-triazin-2-one
CID 117848992
4-[4-(4-Fluorophenyl)piperazin-1-yl]-1-{[5-(trifluoromethyl)thiophen-2-yl]methyl}-1,3,5-triazin-2(1H)-one
CID 117925493
4-[2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-[[6-(trifluoromethyl)-2H-thiopyran-3-yl]methyl]-1,3,5-triazin-2-one
CID 145646304
4-[8-(4-Fluorophenyl)-3,8-diazabicyclo[4.2.1]nonan-3-yl]-6-methyl-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one
CID 162558285

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one?
The IUPAC name of 4-[2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one (CID 71767612) is 4-[2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one?
The canonical SMILES for 4-[2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one is O=c1nc(N2CC3CN(c4ccc(F)cc4)CC3C2)ncn1Cc1ccc(C(F)(F)F)s1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one?
The InChIKey is BQAYQLRAVTXCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N5OS/c22-15-1-3-16(4-2-15)28-7-13-9-29(10-14(13)8-28)19-26-12-30(20(31)27-19)11-17-5-6-18(32-17)21(23,24)25/h1-6,12-14H,7-11H2.
What are the key properties of 4-[2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one?
4-[2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one has a molecular weight of 465.48 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-1,3,5-triazin-2-one is sourced from PubChem (CID 71767612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).