14-oxo-15-[2-(trifluoromethyl)pyrimidin-5-yl]pentadecanoic acid

C20H29F3N2O3 — CID 159988974

IUPAC14-oxo-15-[2-(trifluoromethyl)pyrimidin-5-yl]pentadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCC(=O)Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C20H29F3N2O3/c21-20(22,23)19-24-14-16(15-25-19)13-17(26)11-9-7-5-3-1-2-4-6-8-10-12-18(27)28/h14-15H,1-13H2,(H,27,28)
InChIKeyOGRWZQDNRSGOMH-UHFFFAOYSA-N
MW402.46 g/mol
LogP5.37
Rot. Bonds15

About 14-oxo-15-[2-(trifluoromethyl)pyrimidin-5-yl]pentadecanoic acid

14-oxo-15-[2-(trifluoromethyl)pyrimidin-5-yl]pentadecanoic acid (PubChem CID 159988974) has the molecular formula C20H29F3N2O3 and a molecular weight of 402.46 g/mol. Its IUPAC name is 14-oxo-15-[2-(trifluoromethyl)pyrimidin-5-yl]pentadecanoic acid.

Molecular Properties

Compound Name14-oxo-15-[2-(trifluoromethyl)pyrimidin-5-yl]pentadecanoic acid
PubChem CID159988974
Molecular FormulaC20H29F3N2O3
Molecular Weight402.46 g/mol
Exact Mass402.21
IUPAC Name14-oxo-15-[2-(trifluoromethyl)pyrimidin-5-yl]pentadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCC(=O)Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C20H29F3N2O3/c21-20(22,23)19-24-14-16(15-25-19)13-17(26)11-9-7-5-3-1-2-4-6-8-10-12-18(27)28/h14-15H,1-13H2,(H,27,28)
InChIKeyOGRWZQDNRSGOMH-UHFFFAOYSA-N
XLogP5.37
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 55.37
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
17-Oxo-18-[2-(trifluoromethyl)pyrimidin-5-yl]octadecanoic acid
CID 158442031
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 14-oxo-15-[2-(trifluoromethyl)pyrimidin-5-yl]pentadecanoic acid?
The IUPAC name of 14-oxo-15-[2-(trifluoromethyl)pyrimidin-5-yl]pentadecanoic acid (CID 159988974) is 14-oxo-15-[2-(trifluoromethyl)pyrimidin-5-yl]pentadecanoic acid.
What is the SMILES notation for 14-oxo-15-[2-(trifluoromethyl)pyrimidin-5-yl]pentadecanoic acid?
The canonical SMILES for 14-oxo-15-[2-(trifluoromethyl)pyrimidin-5-yl]pentadecanoic acid is O=C(O)CCCCCCCCCCCCC(=O)Cc1cnc(C(F)(F)F)nc1.
What is the InChIKey of 14-oxo-15-[2-(trifluoromethyl)pyrimidin-5-yl]pentadecanoic acid?
The InChIKey is OGRWZQDNRSGOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2O3/c21-20(22,23)19-24-14-16(15-25-19)13-17(26)11-9-7-5-3-1-2-4-6-8-10-12-18(27)28/h14-15H,1-13H2,(H,27,28).
What are the key properties of 14-oxo-15-[2-(trifluoromethyl)pyrimidin-5-yl]pentadecanoic acid?
14-oxo-15-[2-(trifluoromethyl)pyrimidin-5-yl]pentadecanoic acid has a molecular weight of 402.46 g/mol, XLogP of 5.37, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-oxo-15-[2-(trifluoromethyl)pyrimidin-5-yl]pentadecanoic acid is sourced from PubChem (CID 159988974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).