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

C12H11F3N4O3 — CID 175214308

IUPAC[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl] carbamate
SMILESCC[C@H](OC(N)=O)c1nc(-c2ccnc(C(F)(F)F)c2)no1
InChIInChI=1S/C12H11F3N4O3/c1-2-7(21-11(16)20)10-18-9(19-22-10)6-3-4-17-8(5-6)12(13,14)15/h3-5,7H,2H2,1H3,(H2,16,20)/t7-/m0/s1
InChIKeyZEXINUBMDLUJBE-ZETCQYMHSA-N
MW316.24 g/mol
LogP2.70
Rot. Bonds4

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

[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl] carbamate (PubChem CID 175214308) 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] carbamate.

Molecular Properties

Compound Name[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl] carbamate
PubChem CID175214308
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] carbamate
SMILESCC[C@H](OC(N)=O)c1nc(-c2ccnc(C(F)(F)F)c2)no1
InChIInChI=1S/C12H11F3N4O3/c1-2-7(21-11(16)20)10-18-9(19-22-10)6-3-4-17-8(5-6)12(13,14)15/h3-5,7H,2H2,1H3,(H2,16,20)/t7-/m0/s1
InChIKeyZEXINUBMDLUJBE-ZETCQYMHSA-N
XLogP2.70
TPSA104.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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]carbamic acid
CID 155271973
2-(dimethylamino)-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 166519130
N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl]cyclohexanecarboxamide
CID 166519177
N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyridine-4-carboxamide
CID 166519106
1-[3-(2-ethoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl carbamate
CID 175206382
1-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide
CID 168766577
N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclohexanecarboxamide
CID 167524017
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-benzyl-3-(trifluoromethyl)-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide
CID 155272251
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
N-[(1S)-1-[3-(2-cyclopropyloxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155271733

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl] carbamate?
The IUPAC name of [(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl] carbamate (CID 175214308) is [(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl] carbamate.
What is the SMILES notation for [(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl] carbamate?
The canonical SMILES for [(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl] carbamate is CC[C@H](OC(N)=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] carbamate?
The InChIKey is ZEXINUBMDLUJBE-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11F3N4O3/c1-2-7(21-11(16)20)10-18-9(19-22-10)6-3-4-17-8(5-6)12(13,14)15/h3-5,7H,2H2,1H3,(H2,16,20)/t7-/m0/s1.
What are the key properties of [(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl] carbamate?
[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl] carbamate has a molecular weight of 316.24 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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] carbamate is sourced from PubChem (CID 175214308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).