15-oxo-16-[2-(trifluoromethyl)pyrimidin-5-yl]hexadecanoic acid

C21H31F3N2O3 — CID 158430378

IUPAC15-oxo-16-[2-(trifluoromethyl)pyrimidin-5-yl]hexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCC(=O)Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C21H31F3N2O3/c22-21(23,24)20-25-15-17(16-26-20)14-18(27)12-10-8-6-4-2-1-3-5-7-9-11-13-19(28)29/h15-16H,1-14H2,(H,28,29)
InChIKeyHBOVJAVHLFVVSO-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.76
Rot. Bonds16

About 15-oxo-16-[2-(trifluoromethyl)pyrimidin-5-yl]hexadecanoic acid

15-oxo-16-[2-(trifluoromethyl)pyrimidin-5-yl]hexadecanoic acid (PubChem CID 158430378) has the molecular formula C21H31F3N2O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 15-oxo-16-[2-(trifluoromethyl)pyrimidin-5-yl]hexadecanoic acid.

Molecular Properties

Compound Name15-oxo-16-[2-(trifluoromethyl)pyrimidin-5-yl]hexadecanoic acid
PubChem CID158430378
Molecular FormulaC21H31F3N2O3
Molecular Weight416.48 g/mol
Exact Mass416.23
IUPAC Name15-oxo-16-[2-(trifluoromethyl)pyrimidin-5-yl]hexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCC(=O)Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C21H31F3N2O3/c22-21(23,24)20-25-15-17(16-26-20)14-18(27)12-10-8-6-4-2-1-3-5-7-9-11-13-19(28)29/h15-16H,1-14H2,(H,28,29)
InChIKeyHBOVJAVHLFVVSO-UHFFFAOYSA-N
XLogP5.76
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.76
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
17-Oxo-18-[2-(trifluoromethyl)pyrimidin-5-yl]octadecanoic acid
CID 158442031
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 15-oxo-16-[2-(trifluoromethyl)pyrimidin-5-yl]hexadecanoic acid?
The IUPAC name of 15-oxo-16-[2-(trifluoromethyl)pyrimidin-5-yl]hexadecanoic acid (CID 158430378) is 15-oxo-16-[2-(trifluoromethyl)pyrimidin-5-yl]hexadecanoic acid.
What is the SMILES notation for 15-oxo-16-[2-(trifluoromethyl)pyrimidin-5-yl]hexadecanoic acid?
The canonical SMILES for 15-oxo-16-[2-(trifluoromethyl)pyrimidin-5-yl]hexadecanoic acid is O=C(O)CCCCCCCCCCCCCC(=O)Cc1cnc(C(F)(F)F)nc1.
What is the InChIKey of 15-oxo-16-[2-(trifluoromethyl)pyrimidin-5-yl]hexadecanoic acid?
The InChIKey is HBOVJAVHLFVVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N2O3/c22-21(23,24)20-25-15-17(16-26-20)14-18(27)12-10-8-6-4-2-1-3-5-7-9-11-13-19(28)29/h15-16H,1-14H2,(H,28,29).
What are the key properties of 15-oxo-16-[2-(trifluoromethyl)pyrimidin-5-yl]hexadecanoic acid?
15-oxo-16-[2-(trifluoromethyl)pyrimidin-5-yl]hexadecanoic acid has a molecular weight of 416.48 g/mol, XLogP of 5.76, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-oxo-16-[2-(trifluoromethyl)pyrimidin-5-yl]hexadecanoic acid is sourced from PubChem (CID 158430378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).