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

C12H11F3N4O3 — CID 155271973

IUPAC[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl]carbamic acid
SMILESCC[C@H](NC(=O)O)c1nc(-c2ccnc(C(F)(F)F)c2)no1
InChIInChI=1S/C12H11F3N4O3/c1-2-7(17-11(20)21)10-18-9(19-22-10)6-3-4-16-8(5-6)12(13,14)15/h3-5,7,17H,2H2,1H3,(H,20,21)/t7-/m0/s1
InChIKeyLQVNXBVTFJAQPC-ZETCQYMHSA-N
MW316.24 g/mol
LogP2.87
Rot. Bonds4

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

[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl]carbamic acid (PubChem CID 155271973) has the molecular formula C12H11F3N4O3 and a molecular weight of 316.24 g/mol. Its IUPAC name is [(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl]carbamic acid
PubChem CID155271973
Molecular FormulaC12H11F3N4O3
Molecular Weight316.24 g/mol
Exact Mass316.08
IUPAC Name[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl]carbamic acid
SMILESCC[C@H](NC(=O)O)c1nc(-c2ccnc(C(F)(F)F)c2)no1
InChIInChI=1S/C12H11F3N4O3/c1-2-7(17-11(20)21)10-18-9(19-22-10)6-3-4-16-8(5-6)12(13,14)15/h3-5,7,17H,2H2,1H3,(H,20,21)/t7-/m0/s1
InChIKeyLQVNXBVTFJAQPC-ZETCQYMHSA-N
XLogP2.87
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl]cyclohexanecarboxamide
CID 166519177
2-(dimethylamino)-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 166519130
(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 155272203
[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl] carbamate
CID 175214308
N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyridine-4-carboxamide
CID 166519106
N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclohexanecarboxamide
CID 167524017
1-benzyl-3-(trifluoromethyl)-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide
CID 155272251
N-[1-[3-(2-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propyl]-2-phenylpyrazole-3-carboxamide
CID 155271732
N-[(1S)-1-[3-(2-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155271905
1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide
CID 155272071
[(1S)-1-[3-[2-(methylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid
CID 155271752
[(1S)-1-[3-[2-(2,2-difluoroethoxy)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamic acid
CID 155272169

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl]carbamic acid?
The IUPAC name of [(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl]carbamic acid (CID 155271973) is [(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl]carbamic acid.
What is the SMILES notation for [(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl]carbamic acid?
The canonical SMILES for [(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl]carbamic acid is CC[C@H](NC(=O)O)c1nc(-c2ccnc(C(F)(F)F)c2)no1.
What is the InChIKey of [(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl]carbamic acid?
The InChIKey is LQVNXBVTFJAQPC-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11F3N4O3/c1-2-7(17-11(20)21)10-18-9(19-22-10)6-3-4-16-8(5-6)12(13,14)15/h3-5,7,17H,2H2,1H3,(H,20,21)/t7-/m0/s1.
What are the key properties of [(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl]carbamic acid?
[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl]carbamic acid has a molecular weight of 316.24 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl]carbamic acid is sourced from PubChem (CID 155271973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).