[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-(4,4,4-trifluorobutoxy)phenyl]propyl] carbamate

C17H20F3N3O4 — CID 146469098

IUPAC[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-(4,4,4-trifluorobutoxy)phenyl]propyl] carbamate
SMILESCc1nnc(C(C)C(OC(N)=O)c2cccc(OCCCC(F)(F)F)c2)o1
InChIInChI=1S/C17H20F3N3O4/c1-10(15-23-22-11(2)26-15)14(27-16(21)24)12-5-3-6-13(9-12)25-8-4-7-17(18,19)20/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H2,21,24)
InChIKeyIXOLEGJOYWFJHE-UHFFFAOYSA-N
MW387.36 g/mol
LogP4.04
Rot. Bonds8

About [2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-(4,4,4-trifluorobutoxy)phenyl]propyl] carbamate

[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-(4,4,4-trifluorobutoxy)phenyl]propyl] carbamate (PubChem CID 146469098) has the molecular formula C17H20F3N3O4 and a molecular weight of 387.36 g/mol. Its IUPAC name is [2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-(4,4,4-trifluorobutoxy)phenyl]propyl] carbamate.

Molecular Properties

Compound Name[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-(4,4,4-trifluorobutoxy)phenyl]propyl] carbamate
PubChem CID146469098
Molecular FormulaC17H20F3N3O4
Molecular Weight387.36 g/mol
Exact Mass387.14
IUPAC Name[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-(4,4,4-trifluorobutoxy)phenyl]propyl] carbamate
SMILESCc1nnc(C(C)C(OC(N)=O)c2cccc(OCCCC(F)(F)F)c2)o1
InChIInChI=1S/C17H20F3N3O4/c1-10(15-23-22-11(2)26-15)14(27-16(21)24)12-5-3-6-13(9-12)25-8-4-7-17(18,19)20/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H2,21,24)
InChIKeyIXOLEGJOYWFJHE-UHFFFAOYSA-N
XLogP4.04
TPSA100.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-(4,4,4-trifluorobutoxy)phenyl]propyl] carbamate?
The IUPAC name of [2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-(4,4,4-trifluorobutoxy)phenyl]propyl] carbamate (CID 146469098) is [2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-(4,4,4-trifluorobutoxy)phenyl]propyl] carbamate.
What is the SMILES notation for [2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-(4,4,4-trifluorobutoxy)phenyl]propyl] carbamate?
The canonical SMILES for [2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-(4,4,4-trifluorobutoxy)phenyl]propyl] carbamate is Cc1nnc(C(C)C(OC(N)=O)c2cccc(OCCCC(F)(F)F)c2)o1.
What is the InChIKey of [2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-(4,4,4-trifluorobutoxy)phenyl]propyl] carbamate?
The InChIKey is IXOLEGJOYWFJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O4/c1-10(15-23-22-11(2)26-15)14(27-16(21)24)12-5-3-6-13(9-12)25-8-4-7-17(18,19)20/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H2,21,24).
What are the key properties of [2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-(4,4,4-trifluorobutoxy)phenyl]propyl] carbamate?
[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-(4,4,4-trifluorobutoxy)phenyl]propyl] carbamate has a molecular weight of 387.36 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[3-(4,4,4-trifluorobutoxy)phenyl]propyl] carbamate is sourced from PubChem (CID 146469098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).