1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid

C10H8F3N5O3 — CID 155271890

IUPAC1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc(-c2nccc(C(F)(F)F)n2)no1
InChIInChI=1S/C10H8F3N5O3/c1-4(15-9(19)20)8-17-7(18-21-8)6-14-3-2-5(16-6)10(11,12)13/h2-4,15H,1H3,(H,19,20)
InChIKeyNAFOBLQHZMVHPX-UHFFFAOYSA-N
MW303.20 g/mol
LogP1.87
Rot. Bonds3

About 1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid

1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid (PubChem CID 155271890) has the molecular formula C10H8F3N5O3 and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid
PubChem CID155271890
Molecular FormulaC10H8F3N5O3
Molecular Weight303.20 g/mol
Exact Mass303.06
IUPAC Name1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc(-c2nccc(C(F)(F)F)n2)no1
InChIInChI=1S/C10H8F3N5O3/c1-4(15-9(19)20)8-17-7(18-21-8)6-14-3-2-5(16-6)10(11,12)13/h2-4,15H,1H3,(H,19,20)
InChIKeyNAFOBLQHZMVHPX-UHFFFAOYSA-N
XLogP1.87
TPSA114.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-Ethyl-3-(2-piperazin-1-ylpyrimidin-4-yl)-1,2,4-oxadiazole
CID 45588217
5-Methyl-3-(2-piperazin-1-ylpyrimidin-4-yl)-1,2,4-oxadiazole
CID 45588452
N-[1-(3-Isopropyl-1,2,4-oxadiazol-5-YL)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56870318
2-(methylamino)-N-((2-methylpyrimidin-4-yl)methyl)propanamide; trifluoroacetic acid
CID 165896858
3-[2-(Trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazolidin-5-one
CID 66582903
3-[4-(Trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 66583040
[2-(5-Propan-2-yl-1,2,4-oxadiazol-3-yl)-1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl]carbamic acid
CID 66661096
(5-Propan-2-yl-1,2,4-oxadiazol-3-yl)methyl-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]carbamic acid
CID 66661097
3-Methyl-2-oxo-1-[4-(trifluoromethyl)-2-pyrimidinyl]-4-imidazolidinecarboxylic acid
CID 67103550
3-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid
CID 154499543
[(1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid
CID 155271872
1-[3-[2-(Trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid
CID 155271874

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid?
The IUPAC name of 1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid (CID 155271890) is 1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid.
What is the SMILES notation for 1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid?
The canonical SMILES for 1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid is CC(NC(=O)O)c1nc(-c2nccc(C(F)(F)F)n2)no1.
What is the InChIKey of 1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid?
The InChIKey is NAFOBLQHZMVHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5O3/c1-4(15-9(19)20)8-17-7(18-21-8)6-14-3-2-5(16-6)10(11,12)13/h2-4,15H,1H3,(H,19,20).
What are the key properties of 1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid?
1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid has a molecular weight of 303.20 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethylcarbamic acid is sourced from PubChem (CID 155271890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).