2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid

C18H16F4N2O3 — CID 58788261

About 2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid

2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid (PubChem CID 58788261) has the molecular formula C18H16F4N2O3 and a molecular weight of 384.33 g/mol. Its IUPAC name is 2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
• PubChem CID: 58788261
• Molecular Formula: C18H16F4N2O3
• Molecular Weight: 384.33 g/mol
• Exact Mass: 384.11
• IUPAC Name: 2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
• SMILES: O=C(O)Cn1c(CCc2ccc(F)cc2C(F)(F)F)nc(=O)c2c1CCC2
• InChI: InChI=1S/C18H16F4N2O3/c19-11-6-4-10(13(8-11)18(20,21)22)5-7-15-23-17(27)12-2-1-3-14(12)24(15)9-16(25)26/h4,6,8H,1-3,5,7,9H2,(H,25,26)
• InChIKey: LQQMBLFTIQTXAZ-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.33
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?

The IUPAC name of 2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid (CID 58788261) is 2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid.

What is the SMILES notation for 2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?

The canonical SMILES for 2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid is O=C(O)Cn1c(CCc2ccc(F)cc2C(F)(F)F)nc(=O)c2c1CCC2.

What is the InChIKey of 2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?

The InChIKey is LQQMBLFTIQTXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O3/c19-11-6-4-10(13(8-11)18(20,21)22)5-7-15-23-17(27)12-2-1-3-14(12)24(15)9-16(25)26/h4,6,8H,1-3,5,7,9H2,(H,25,26).

What are the key properties of 2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid?

2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid has a molecular weight of 384.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 58788261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).