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

C22H16F3N3O3 — CID 90326490

IUPAC4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1C1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC2
InChIInChI=1S/C22H16F3N3O3/c1-31-18-9-12(11-26)5-6-15(18)20-19-16(7-8-17(19)29)28(21(30)27-20)14-4-2-3-13(10-14)22(23,24)25/h2-6,9-10,20H,7-8H2,1H3,(H,27,30)
InChIKeyMQHZVQYLNLZDAJ-UHFFFAOYSA-N
MW427.38 g/mol
LogP4.47
Rot. Bonds3

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

4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile (PubChem CID 90326490) has the molecular formula C22H16F3N3O3 and a molecular weight of 427.38 g/mol. Its IUPAC name is 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile
PubChem CID90326490
Molecular FormulaC22H16F3N3O3
Molecular Weight427.38 g/mol
Exact Mass427.11
IUPAC Name4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1C1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC2
InChIInChI=1S/C22H16F3N3O3/c1-31-18-9-12(11-26)5-6-15(18)20-19-16(7-8-17(19)29)28(21(30)27-20)14-4-2-3-13(10-14)22(23,24)25/h2-6,9-10,20H,7-8H2,1H3,(H,27,30)
InChIKeyMQHZVQYLNLZDAJ-UHFFFAOYSA-N
XLogP4.47
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-methoxybenzonitrile?
The IUPAC name of 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile (CID 90326490) is 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile?
The canonical SMILES for 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile is COc1cc(C#N)ccc1C1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC2.
What is the InChIKey of 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile?
The InChIKey is MQHZVQYLNLZDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3/c1-31-18-9-12(11-26)5-6-15(18)20-19-16(7-8-17(19)29)28(21(30)27-20)14-4-2-3-13(10-14)22(23,24)25/h2-6,9-10,20H,7-8H2,1H3,(H,27,30).
What are the key properties of 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile?
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile has a molecular weight of 427.38 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-methoxybenzonitrile is sourced from PubChem (CID 90326490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).