(1S)-4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol

C20H17F3N2O3 — CID 58344664

IUPAC(1S)-4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol
SMILESCCOc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4O)no2)cc1C(F)(F)F
InChIInChI=1S/C20H17F3N2O3/c1-2-27-17-9-6-11(10-15(17)20(21,22)23)19-24-18(25-28-19)14-5-3-4-13-12(14)7-8-16(13)26/h3-6,9-10,16,26H,2,7-8H2,1H3/t16-/m0/s1
InChIKeyPOUNIPQQQNJNCO-INIZCTEOSA-N
MW390.36 g/mol
LogP4.80
Rot. Bonds4

About (1S)-4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol

(1S)-4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol (PubChem CID 58344664) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is (1S)-4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1S)-4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol
PubChem CID58344664
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Name(1S)-4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol
SMILESCCOc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4O)no2)cc1C(F)(F)F
InChIInChI=1S/C20H17F3N2O3/c1-2-27-17-9-6-11(10-15(17)20(21,22)23)19-24-18(25-28-19)14-5-3-4-13-12(14)7-8-16(13)26/h3-6,9-10,16,26H,2,7-8H2,1H3/t16-/m0/s1
InChIKeyPOUNIPQQQNJNCO-INIZCTEOSA-N
XLogP4.80
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (1S)-4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol (CID 58344664) is (1S)-4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (1S)-4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1S)-4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol is CCOc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4O)no2)cc1C(F)(F)F.
What is the InChIKey of (1S)-4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol?
The InChIKey is POUNIPQQQNJNCO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-2-27-17-9-6-11(10-15(17)20(21,22)23)19-24-18(25-28-19)14-5-3-4-13-12(14)7-8-16(13)26/h3-6,9-10,16,26H,2,7-8H2,1H3/t16-/m0/s1.
What are the key properties of (1S)-4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol?
(1S)-4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol has a molecular weight of 390.36 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 58344664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).