17-oxo-18-[2-(trifluoromethyl)pyrimidin-5-yl]octadecanoic acid

C23H35F3N2O3 — CID 158442031

IUPAC17-oxo-18-[2-(trifluoromethyl)pyrimidin-5-yl]octadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCC(=O)Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C23H35F3N2O3/c24-23(25,26)22-27-17-19(18-28-22)16-20(29)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-21(30)31/h17-18H,1-16H2,(H,30,31)
InChIKeyHCYAJXMCBRMXLS-UHFFFAOYSA-N
MW444.54 g/mol
LogP6.54
Rot. Bonds18

About 17-oxo-18-[2-(trifluoromethyl)pyrimidin-5-yl]octadecanoic acid

17-oxo-18-[2-(trifluoromethyl)pyrimidin-5-yl]octadecanoic acid (PubChem CID 158442031) has the molecular formula C23H35F3N2O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 17-oxo-18-[2-(trifluoromethyl)pyrimidin-5-yl]octadecanoic acid.

Molecular Properties

Compound Name17-oxo-18-[2-(trifluoromethyl)pyrimidin-5-yl]octadecanoic acid
PubChem CID158442031
Molecular FormulaC23H35F3N2O3
Molecular Weight444.54 g/mol
Exact Mass444.26
IUPAC Name17-oxo-18-[2-(trifluoromethyl)pyrimidin-5-yl]octadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCC(=O)Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C23H35F3N2O3/c24-23(25,26)22-27-17-19(18-28-22)16-20(29)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-21(30)31/h17-18H,1-16H2,(H,30,31)
InChIKeyHCYAJXMCBRMXLS-UHFFFAOYSA-N
XLogP6.54
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,3-Dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid
CID 20060707
3-(2-(Trifluoromethyl)pyrimidin-5-yl)propanoic acid
CID 70102149
3-Methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
CID 70414147
4,4-Difluoro-1-(2-methylpyrimidin-5-yl)cyclohexanecarboxylic acid
CID 86716209
1-(4,4-Difluoro-1-(2-methylpyrimidin-5-yl)cyclohexyl)ethanone
CID 86716212
5,5-Difluoro-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 91149685
15-Oxo-16-[2-(trifluoromethyl)pyrimidin-5-yl]hexadecanoic acid
CID 158430378
14-Oxo-15-[2-(trifluoromethyl)pyrimidin-5-yl]pentadecanoic acid
CID 159988974
16-Oxo-17-[2-(trifluoromethyl)pyrimidin-5-yl]heptadecanoic acid
CID 161937410
(3S)-3-(2-methylpyrimidin-5-yl)-4-(trifluoromethyl)hexanoic acid
CID 165405351
4-(2-Methylpyrimidin-5-yl)-4-[1-(trifluoromethyl)cyclopropyl]butanoic acid
CID 169694274
2-(2-Tert-butyl-4-fluoropyrimidin-5-yl)-3-methylhexanoic acid
CID 174260206

Frequently Asked Questions

What is the IUPAC name of 17-oxo-18-[2-(trifluoromethyl)pyrimidin-5-yl]octadecanoic acid?
The IUPAC name of 17-oxo-18-[2-(trifluoromethyl)pyrimidin-5-yl]octadecanoic acid (CID 158442031) is 17-oxo-18-[2-(trifluoromethyl)pyrimidin-5-yl]octadecanoic acid.
What is the SMILES notation for 17-oxo-18-[2-(trifluoromethyl)pyrimidin-5-yl]octadecanoic acid?
The canonical SMILES for 17-oxo-18-[2-(trifluoromethyl)pyrimidin-5-yl]octadecanoic acid is O=C(O)CCCCCCCCCCCCCCCC(=O)Cc1cnc(C(F)(F)F)nc1.
What is the InChIKey of 17-oxo-18-[2-(trifluoromethyl)pyrimidin-5-yl]octadecanoic acid?
The InChIKey is HCYAJXMCBRMXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3N2O3/c24-23(25,26)22-27-17-19(18-28-22)16-20(29)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-21(30)31/h17-18H,1-16H2,(H,30,31).
What are the key properties of 17-oxo-18-[2-(trifluoromethyl)pyrimidin-5-yl]octadecanoic acid?
17-oxo-18-[2-(trifluoromethyl)pyrimidin-5-yl]octadecanoic acid has a molecular weight of 444.54 g/mol, XLogP of 6.54, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-oxo-18-[2-(trifluoromethyl)pyrimidin-5-yl]octadecanoic acid is sourced from PubChem (CID 158442031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).