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

C10H8F3N5O3 — CID 155271887

IUPAC[(1S)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid
SMILESC[C@H](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)/t4-/m0/s1
InChIKeyNAFOBLQHZMVHPX-BYPYZUCNSA-N
MW303.20 g/mol
LogP1.87
Rot. Bonds3

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

[(1S)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid (PubChem CID 155271887) has the molecular formula C10H8F3N5O3 and a molecular weight of 303.20 g/mol. Its IUPAC name is [(1S)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid
PubChem CID155271887
Molecular FormulaC10H8F3N5O3
Molecular Weight303.20 g/mol
Exact Mass303.06
IUPAC Name[(1S)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid
SMILESC[C@H](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)/t4-/m0/s1
InChIKeyNAFOBLQHZMVHPX-BYPYZUCNSA-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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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid?
The IUPAC name of [(1S)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid (CID 155271887) is [(1S)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid?
The canonical SMILES for [(1S)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid is C[C@H](NC(=O)O)c1nc(-c2nccc(C(F)(F)F)n2)no1.
What is the InChIKey of [(1S)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid?
The InChIKey is NAFOBLQHZMVHPX-BYPYZUCNSA-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)/t4-/m0/s1.
What are the key properties of [(1S)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid?
[(1S)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic 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 [(1S)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid is sourced from PubChem (CID 155271887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).