4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile

C24H20F3N3O5S — CID 118691267

IUPAC4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile
SMILESN#Cc1ccc(C2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)c(S(=O)(=O)CCCO)c1
InChIInChI=1S/C24H20F3N3O5S/c25-24(26,27)15-3-1-4-16(12-15)30-18-7-8-19(32)21(18)22(29-23(30)33)17-6-5-14(13-28)11-20(17)36(34,35)10-2-9-31/h1,3-6,11-12,22,31H,2,7-10H2,(H,29,33)
InChIKeyWYENYXRGRJNTRK-UHFFFAOYSA-N
MW519.50 g/mol
LogP3.62
Rot. Bonds6

About 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile

4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile (PubChem CID 118691267) has the molecular formula C24H20F3N3O5S and a molecular weight of 519.50 g/mol. Its IUPAC name is 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile.

Molecular Properties

Compound Name4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile
PubChem CID118691267
Molecular FormulaC24H20F3N3O5S
Molecular Weight519.50 g/mol
Exact Mass519.11
IUPAC Name4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile
SMILESN#Cc1ccc(C2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)c(S(=O)(=O)CCCO)c1
InChIInChI=1S/C24H20F3N3O5S/c25-24(26,27)15-3-1-4-16(12-15)30-18-7-8-19(32)21(18)22(29-23(30)33)17-6-5-14(13-28)11-20(17)36(34,35)10-2-9-31/h1,3-6,11-12,22,31H,2,7-10H2,(H,29,33)
InChIKeyWYENYXRGRJNTRK-UHFFFAOYSA-N
XLogP3.62
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-hydroxyethylsulfonyl)-4-[5-isocyano-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 58133830
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile
CID 90373607
4-[2,5-dioxo-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
CID 118697727
3-ethylsulfonyl-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 118697681
4-[7-(2-hydroxyethyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-pyrimido[4,5-d]pyridazin-7-ium-4-yl]-3-methylsulfonylbenzonitrile
CID 58266280
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile
CID 131636268
(6S)-6-(4-cyano-2-ethylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carbonitrile
CID 66601686
6-(4-cyano-2-ethylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylic acid
CID 58133746
[6-(4-cyano-2-ethylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl] hydrogen carbonate
CID 66601851
4-[6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-propanoylbenzonitrile
CID 159738871
4-[5-hydroxy-6-(2-hydroxyethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
CID 123846741
4-[3-butyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile;4-[1-[3-(difluoromethyl)phenyl]-3-methyl-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-methylbenzonitrile;4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile;3-methyl-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 158781034

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile?
The IUPAC name of 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile (CID 118691267) is 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile.
What is the SMILES notation for 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile?
The canonical SMILES for 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile is N#Cc1ccc(C2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)c(S(=O)(=O)CCCO)c1.
What is the InChIKey of 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile?
The InChIKey is WYENYXRGRJNTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O5S/c25-24(26,27)15-3-1-4-16(12-15)30-18-7-8-19(32)21(18)22(29-23(30)33)17-6-5-14(13-28)11-20(17)36(34,35)10-2-9-31/h1,3-6,11-12,22,31H,2,7-10H2,(H,29,33).
What are the key properties of 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile?
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile has a molecular weight of 519.50 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile is sourced from PubChem (CID 118691267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).