2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-3-yl]acetamide

C23H19FN4O3 — CID 90327780

IUPAC2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-3-yl]acetamide
SMILESN#Cc1ccc(C2C3=C(CCC3=O)N(c3cccc(CF)c3)C(=O)N2CC(N)=O)cc1
InChIInChI=1S/C23H19FN4O3/c24-11-15-2-1-3-17(10-15)28-18-8-9-19(29)21(18)22(27(23(28)31)13-20(26)30)16-6-4-14(12-25)5-7-16/h1-7,10,22H,8-9,11,13H2,(H2,26,30)
InChIKeyVJXNPRYMNGCPPU-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.11
Rot. Bonds5

About 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-3-yl]acetamide

2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-3-yl]acetamide (PubChem CID 90327780) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-3-yl]acetamide
PubChem CID90327780
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Name2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-3-yl]acetamide
SMILESN#Cc1ccc(C2C3=C(CCC3=O)N(c3cccc(CF)c3)C(=O)N2CC(N)=O)cc1
InChIInChI=1S/C23H19FN4O3/c24-11-15-2-1-3-17(10-15)28-18-8-9-19(29)21(18)22(27(23(28)31)13-20(26)30)16-6-4-14(12-25)5-7-16/h1-7,10,22H,8-9,11,13H2,(H2,26,30)
InChIKeyVJXNPRYMNGCPPU-UHFFFAOYSA-N
XLogP3.11
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-3-yl]acetamide?
The IUPAC name of 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-3-yl]acetamide (CID 90327780) is 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-3-yl]acetamide?
The canonical SMILES for 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-3-yl]acetamide is N#Cc1ccc(C2C3=C(CCC3=O)N(c3cccc(CF)c3)C(=O)N2CC(N)=O)cc1.
What is the InChIKey of 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-3-yl]acetamide?
The InChIKey is VJXNPRYMNGCPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3/c24-11-15-2-1-3-17(10-15)28-18-8-9-19(29)21(18)22(27(23(28)31)13-20(26)30)16-6-4-14(12-25)5-7-16/h1-7,10,22H,8-9,11,13H2,(H2,26,30).
What are the key properties of 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-3-yl]acetamide?
2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-3-yl]acetamide has a molecular weight of 418.43 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-6,7-dihydro-4H-cyclopenta[d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 90327780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).