2-[2-[2-(4-fluorophenyl)ethyl]-4-oxo-5-(2,2,2-trifluoroethyl)pyrimidin-1-yl]acetic acid

C16H14F4N2O3 — CID 58788253

IUPAC2-[2-[2-(4-fluorophenyl)ethyl]-4-oxo-5-(2,2,2-trifluoroethyl)pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CC(F)(F)F)c(=O)nc1CCc1ccc(F)cc1
InChIInChI=1S/C16H14F4N2O3/c17-12-4-1-10(2-5-12)3-6-13-21-15(25)11(7-16(18,19)20)8-22(13)9-14(23)24/h1-2,4-5,8H,3,6-7,9H2,(H,23,24)
InChIKeyYPVMRYPHVCQBBK-UHFFFAOYSA-N
MW358.29 g/mol
LogP2.36
Rot. Bonds6

About 2-[2-[2-(4-fluorophenyl)ethyl]-4-oxo-5-(2,2,2-trifluoroethyl)pyrimidin-1-yl]acetic acid

2-[2-[2-(4-fluorophenyl)ethyl]-4-oxo-5-(2,2,2-trifluoroethyl)pyrimidin-1-yl]acetic acid (PubChem CID 58788253) has the molecular formula C16H14F4N2O3 and a molecular weight of 358.29 g/mol. Its IUPAC name is 2-[2-[2-(4-fluorophenyl)ethyl]-4-oxo-5-(2,2,2-trifluoroethyl)pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-fluorophenyl)ethyl]-4-oxo-5-(2,2,2-trifluoroethyl)pyrimidin-1-yl]acetic acid
PubChem CID58788253
Molecular FormulaC16H14F4N2O3
Molecular Weight358.29 g/mol
Exact Mass358.09
IUPAC Name2-[2-[2-(4-fluorophenyl)ethyl]-4-oxo-5-(2,2,2-trifluoroethyl)pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CC(F)(F)F)c(=O)nc1CCc1ccc(F)cc1
InChIInChI=1S/C16H14F4N2O3/c17-12-4-1-10(2-5-12)3-6-13-21-15(25)11(7-16(18,19)20)8-22(13)9-14(23)24/h1-2,4-5,8H,3,6-7,9H2,(H,23,24)
InChIKeyYPVMRYPHVCQBBK-UHFFFAOYSA-N
XLogP2.36
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-Oxo-2-(4-fluorophenyl)1,6-dihydro-1-pyrimidinyl]acetic acid
CID 10538481
2-[5-Ethyl-2-[3-(4-fluorophenyl)propyl]-4-oxopyrimidin-1-yl]acetic acid
CID 58733229
2-[2-[2-(4-Fluorophenyl)ethyl]-5,6-dimethyl-4-oxopyrimidin-1-yl]acetic acid
CID 58788211
1,5-Diethyl-2-[2-(4-fluorophenyl)ethyl]pyrimidin-4-one
CID 58788214
2-[2-[2-(2,4-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
CID 58788220
2-[2-[2-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
CID 58788261
2-[2-[2-(4-fluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
CID 58788267
2-[2-[2-(3-fluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
CID 58788271
2-(5-ethyl-2-(2-(4-fluorophenyl)ethyl)-4-oxo-4H-pyrimidin-1-yl)acetic acid
CID 58788286
2-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
CID 58788303
2-[2-[3-(4-Fluorophenyl)propyl]-5-methyl-4-oxopyrimidin-1-yl]acetic acid
CID 58788324
2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
CID 58788326

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-fluorophenyl)ethyl]-4-oxo-5-(2,2,2-trifluoroethyl)pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-(4-fluorophenyl)ethyl]-4-oxo-5-(2,2,2-trifluoroethyl)pyrimidin-1-yl]acetic acid (CID 58788253) is 2-[2-[2-(4-fluorophenyl)ethyl]-4-oxo-5-(2,2,2-trifluoroethyl)pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-fluorophenyl)ethyl]-4-oxo-5-(2,2,2-trifluoroethyl)pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(4-fluorophenyl)ethyl]-4-oxo-5-(2,2,2-trifluoroethyl)pyrimidin-1-yl]acetic acid is O=C(O)Cn1cc(CC(F)(F)F)c(=O)nc1CCc1ccc(F)cc1.
What is the InChIKey of 2-[2-[2-(4-fluorophenyl)ethyl]-4-oxo-5-(2,2,2-trifluoroethyl)pyrimidin-1-yl]acetic acid?
The InChIKey is YPVMRYPHVCQBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N2O3/c17-12-4-1-10(2-5-12)3-6-13-21-15(25)11(7-16(18,19)20)8-22(13)9-14(23)24/h1-2,4-5,8H,3,6-7,9H2,(H,23,24).
What are the key properties of 2-[2-[2-(4-fluorophenyl)ethyl]-4-oxo-5-(2,2,2-trifluoroethyl)pyrimidin-1-yl]acetic acid?
2-[2-[2-(4-fluorophenyl)ethyl]-4-oxo-5-(2,2,2-trifluoroethyl)pyrimidin-1-yl]acetic acid has a molecular weight of 358.29 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-fluorophenyl)ethyl]-4-oxo-5-(2,2,2-trifluoroethyl)pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 58788253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).