3-(furan-3-yl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile

C26H18F3N3O3 — CID 118692163

IUPAC3-(furan-3-yl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
SMILESCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1-c1ccoc1
InChIInChI=1S/C26H18F3N3O3/c1-31-24(19-6-5-15(13-30)11-20(19)16-9-10-35-14-16)23-21(7-8-22(23)33)32(25(31)34)18-4-2-3-17(12-18)26(27,28)29/h2-6,9-12,14,24H,7-8H2,1H3
InChIKeyZXKNDHYZFSCWAE-UHFFFAOYSA-N
MW477.44 g/mol
LogP6.07
Rot. Bonds3

About 3-(furan-3-yl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile

3-(furan-3-yl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile (PubChem CID 118692163) has the molecular formula C26H18F3N3O3 and a molecular weight of 477.44 g/mol. Its IUPAC name is 3-(furan-3-yl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-(furan-3-yl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
PubChem CID118692163
Molecular FormulaC26H18F3N3O3
Molecular Weight477.44 g/mol
Exact Mass477.13
IUPAC Name3-(furan-3-yl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
SMILESCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1-c1ccoc1
InChIInChI=1S/C26H18F3N3O3/c1-31-24(19-6-5-15(13-30)11-20(19)16-9-10-35-14-16)23-21(7-8-22(23)33)32(25(31)34)18-4-2-3-17(12-18)26(27,28)29/h2-6,9-12,14,24H,7-8H2,1H3
InChIKeyZXKNDHYZFSCWAE-UHFFFAOYSA-N
XLogP6.07
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyridin-3-ylbenzonitrile
CID 131636251
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 118692139
[5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]phenyl]boronic acid
CID 140700115
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyrimidin-4-ylbenzonitrile
CID 118692136
3-ethylsulfonyl-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 118697681
3-(3,3-dimethylbutyl)-4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 160588605
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-4-yl]-3-methylsulfinylbenzonitrile
CID 118692895
4-[(4R)-3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-[(oxan-4-ylamino)methyl]benzonitrile
CID 118692137
5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(pyrazolidin-4-ylmethyl)benzamide
CID 131636184
5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(1,2-oxazol-4-ylmethyl)benzamide
CID 131636169
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 131636226
3-bromo-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]benzonitrile
CID 118694070

Frequently Asked Questions

What is the IUPAC name of 3-(furan-3-yl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-(furan-3-yl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile (CID 118692163) is 3-(furan-3-yl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-(furan-3-yl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-(furan-3-yl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile is CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1-c1ccoc1.
What is the InChIKey of 3-(furan-3-yl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?
The InChIKey is ZXKNDHYZFSCWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O3/c1-31-24(19-6-5-15(13-30)11-20(19)16-9-10-35-14-16)23-21(7-8-22(23)33)32(25(31)34)18-4-2-3-17(12-18)26(27,28)29/h2-6,9-12,14,24H,7-8H2,1H3.
What are the key properties of 3-(furan-3-yl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?
3-(furan-3-yl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile has a molecular weight of 477.44 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-3-yl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118692163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).