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

C22H18FN3O3 — CID 118963690

IUPAC4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1C1NC(=O)N(c2cccc(CF)c2)C2=C1C(=O)CC2
InChIInChI=1S/C22H18FN3O3/c1-29-19-10-14(12-24)5-6-16(19)21-20-17(7-8-18(20)27)26(22(28)25-21)15-4-2-3-13(9-15)11-23/h2-6,9-10,21H,7-8,11H2,1H3,(H,25,28)
InChIKeyYLWRSHOOCBVYPI-UHFFFAOYSA-N
MW391.40 g/mol
LogP3.92
Rot. Bonds4

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

4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile (PubChem CID 118963690) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile
PubChem CID118963690
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1C1NC(=O)N(c2cccc(CF)c2)C2=C1C(=O)CC2
InChIInChI=1S/C22H18FN3O3/c1-29-19-10-14(12-24)5-6-16(19)21-20-17(7-8-18(20)27)26(22(28)25-21)15-4-2-3-13(9-15)11-23/h2-6,9-10,21H,7-8,11H2,1H3,(H,25,28)
InChIKeyYLWRSHOOCBVYPI-UHFFFAOYSA-N
XLogP3.92
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile?
The IUPAC name of 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile (CID 118963690) is 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile?
The canonical SMILES for 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile is COc1cc(C#N)ccc1C1NC(=O)N(c2cccc(CF)c2)C2=C1C(=O)CC2.
What is the InChIKey of 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile?
The InChIKey is YLWRSHOOCBVYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3/c1-29-19-10-14(12-24)5-6-16(19)21-20-17(7-8-18(20)27)26(22(28)25-21)15-4-2-3-13(9-15)11-23/h2-6,9-10,21H,7-8,11H2,1H3,(H,25,28).
What are the key properties of 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile?
4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile has a molecular weight of 391.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(fluoromethyl)phenyl]-2,5-dioxo-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methoxybenzonitrile is sourced from PubChem (CID 118963690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).