ethane;2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid

C24H18F4N2O3 — CID 144977357

IUPACethane;2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCC.O=C(O)c1cc(-c2cccc(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C22H12F4N2O3.C2H6/c23-16-7-6-13(10-15(16)21(29)30)12-3-1-4-14(9-12)20-27-17(18-5-2-8-31-18)11-19(28-20)22(24,25)26;1-2/h1-11H,(H,29,30);1-2H3
InChIKeyRQCZLXSNMPTACJ-UHFFFAOYSA-N
MW458.41 g/mol
LogP6.95
Rot. Bonds4

About ethane;2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid

ethane;2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 144977357) has the molecular formula C24H18F4N2O3 and a molecular weight of 458.41 g/mol. Its IUPAC name is ethane;2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Nameethane;2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID144977357
Molecular FormulaC24H18F4N2O3
Molecular Weight458.41 g/mol
Exact Mass458.13
IUPAC Nameethane;2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCC.O=C(O)c1cc(-c2cccc(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C22H12F4N2O3.C2H6/c23-16-7-6-13(10-15(16)21(29)30)12-3-1-4-14(9-12)20-27-17(18-5-2-8-31-18)11-19(28-20)22(24,25)26;1-2/h1-11H,(H,29,30);1-2H3
InChIKeyRQCZLXSNMPTACJ-UHFFFAOYSA-N
XLogP6.95
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.41
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-(2-furyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 3242070
[4-(2-Furyl)-6-(trifluoromethyl)pyrimidin-2-yl](2-phenylethyl)amine
CID 4306095
(3-(5-(2,6-Dimorpholinopyrimidin-4-yl)furan-2-yl)phenyl)methanol
CID 45487715
4-(Furan-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine
CID 75358126
4-(4-Fluorophenyl)-6-(furan-2-yl)pyrimidin-2-amine
CID 75358127
4-(3-Methoxyphenyl)-6-(5-methylfuran-2-yl)pyrimidin-2-amine
CID 75359930
6-(1-Benzofuran-5-yl)pyrimidine-4-carboxylic acid
CID 82388114
4-[[[4-(Furan-2-yl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724771
[3-[2-Amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]phenyl]-morpholin-4-ylmethanone
CID 127036693
5-[2,4-Bis(trifluoromethyl)phenyl]-4-(2-furyl)pyrimidine
CID 127050997
1-[2-(Furan-2-yl)quinazolin-4-yl]-1-(4-methoxyphenyl)ethanol
CID 156009721
2-(4-Benzyl-piperazin-1-yl)-4-furan-2-yl-6-trifluoromethyl-pyrimidine
CID 9551810

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of ethane;2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (CID 144977357) is ethane;2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for ethane;2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for ethane;2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is CC.O=C(O)c1cc(-c2cccc(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)c2)ccc1F.
What is the InChIKey of ethane;2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is RQCZLXSNMPTACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F4N2O3.C2H6/c23-16-7-6-13(10-15(16)21(29)30)12-3-1-4-14(9-12)20-27-17(18-5-2-8-31-18)11-19(28-20)22(24,25)26;1-2/h1-11H,(H,29,30);1-2H3.
What are the key properties of ethane;2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
ethane;2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 458.41 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-5-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 144977357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).