2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]propan-1-ol

C21H22F3N3O3 — CID 67231092

IUPAC2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]propan-1-ol
SMILESCC(CO)Nc1ccc(-c2nc(-c3ccc(OC(C)C)c(C(F)(F)F)c3)no2)cc1
InChIInChI=1S/C21H22F3N3O3/c1-12(2)29-18-9-6-15(10-17(18)21(22,23)24)19-26-20(30-27-19)14-4-7-16(8-5-14)25-13(3)11-28/h4-10,12-13,25,28H,11H2,1-3H3
InChIKeyYMGZMKBOKVZADA-UHFFFAOYSA-N
MW421.42 g/mol
LogP5.00
Rot. Bonds7

About 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]propan-1-ol

2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]propan-1-ol (PubChem CID 67231092) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]propan-1-ol.

Molecular Properties

Compound Name2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]propan-1-ol
PubChem CID67231092
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]propan-1-ol
SMILESCC(CO)Nc1ccc(-c2nc(-c3ccc(OC(C)C)c(C(F)(F)F)c3)no2)cc1
InChIInChI=1S/C21H22F3N3O3/c1-12(2)29-18-9-6-15(10-17(18)21(22,23)24)19-26-20(30-27-19)14-4-7-16(8-5-14)25-13(3)11-28/h4-10,12-13,25,28H,11H2,1-3H3
InChIKeyYMGZMKBOKVZADA-UHFFFAOYSA-N
XLogP5.00
TPSA80.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.42
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]propan-1-ol?
The IUPAC name of 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]propan-1-ol (CID 67231092) is 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]propan-1-ol.
What is the SMILES notation for 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]propan-1-ol?
The canonical SMILES for 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]propan-1-ol is CC(CO)Nc1ccc(-c2nc(-c3ccc(OC(C)C)c(C(F)(F)F)c3)no2)cc1.
What is the InChIKey of 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]propan-1-ol?
The InChIKey is YMGZMKBOKVZADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-12(2)29-18-9-6-15(10-17(18)21(22,23)24)19-26-20(30-27-19)14-4-7-16(8-5-14)25-13(3)11-28/h4-10,12-13,25,28H,11H2,1-3H3.
What are the key properties of 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]propan-1-ol?
2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]propan-1-ol has a molecular weight of 421.42 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]propan-1-ol is sourced from PubChem (CID 67231092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).