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

C24H16F3N5O3 — CID 118692155

IUPAC4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(1,3,4-oxadiazol-2-yl)benzonitrile
SMILESCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1-c1nnco1
InChIInChI=1S/C24H16F3N5O3/c1-31-21(16-6-5-13(11-28)9-17(16)22-30-29-12-35-22)20-18(7-8-19(20)33)32(23(31)34)15-4-2-3-14(10-15)24(25,26)27/h2-6,9-10,12,21H,7-8H2,1H3
InChIKeyJEKPOPAAFQNSID-UHFFFAOYSA-N
MW479.42 g/mol
LogP4.86
Rot. Bonds3

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

4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(1,3,4-oxadiazol-2-yl)benzonitrile (PubChem CID 118692155) has the molecular formula C24H16F3N5O3 and a molecular weight of 479.42 g/mol. Its IUPAC name is 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(1,3,4-oxadiazol-2-yl)benzonitrile.

Molecular Properties

Compound Name4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(1,3,4-oxadiazol-2-yl)benzonitrile
PubChem CID118692155
Molecular FormulaC24H16F3N5O3
Molecular Weight479.42 g/mol
Exact Mass479.12
IUPAC Name4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(1,3,4-oxadiazol-2-yl)benzonitrile
SMILESCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1-c1nnco1
InChIInChI=1S/C24H16F3N5O3/c1-31-21(16-6-5-13(11-28)9-17(16)22-30-29-12-35-22)20-18(7-8-19(20)33)32(23(31)34)15-4-2-3-14(10-15)24(25,26)27/h2-6,9-10,12,21H,7-8H2,1H3
InChIKeyJEKPOPAAFQNSID-UHFFFAOYSA-N
XLogP4.86
TPSA103.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(1,3,4-oxadiazol-2-yl)benzonitrile?
The IUPAC name of 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(1,3,4-oxadiazol-2-yl)benzonitrile (CID 118692155) is 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(1,3,4-oxadiazol-2-yl)benzonitrile.
What is the SMILES notation for 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(1,3,4-oxadiazol-2-yl)benzonitrile?
The canonical SMILES for 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(1,3,4-oxadiazol-2-yl)benzonitrile is CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1-c1nnco1.
What is the InChIKey of 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(1,3,4-oxadiazol-2-yl)benzonitrile?
The InChIKey is JEKPOPAAFQNSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O3/c1-31-21(16-6-5-13(11-28)9-17(16)22-30-29-12-35-22)20-18(7-8-19(20)33)32(23(31)34)15-4-2-3-14(10-15)24(25,26)27/h2-6,9-10,12,21H,7-8H2,1H3.
What are the key properties of 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(1,3,4-oxadiazol-2-yl)benzonitrile?
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(1,3,4-oxadiazol-2-yl)benzonitrile has a molecular weight of 479.42 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(1,3,4-oxadiazol-2-yl)benzonitrile is sourced from PubChem (CID 118692155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).