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

C21H19F3N2O3 — CID 58344522

IUPAC(1S)-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4O)no2)cc1C(F)(F)F
InChIInChI=1S/C21H19F3N2O3/c1-11(2)28-18-9-6-12(10-16(18)21(22,23)24)20-25-19(26-29-20)15-5-3-4-14-13(15)7-8-17(14)27/h3-6,9-11,17,27H,7-8H2,1-2H3/t17-/m0/s1
InChIKeyCBMNBDKCPFSFOE-KRWDZBQOSA-N
MW404.39 g/mol
LogP5.19
Rot. Bonds4

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

(1S)-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol (PubChem CID 58344522) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is (1S)-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1S)-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol
PubChem CID58344522
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name(1S)-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4O)no2)cc1C(F)(F)F
InChIInChI=1S/C21H19F3N2O3/c1-11(2)28-18-9-6-12(10-16(18)21(22,23)24)20-25-19(26-29-20)15-5-3-4-14-13(15)7-8-17(14)27/h3-6,9-11,17,27H,7-8H2,1-2H3/t17-/m0/s1
InChIKeyCBMNBDKCPFSFOE-KRWDZBQOSA-N
XLogP5.19
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.39
LogP ≤ 55.19
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-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (1S)-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol (CID 58344522) is (1S)-4-[5-[4-propan-2-yloxy-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-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1S)-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4O)no2)cc1C(F)(F)F.
What is the InChIKey of (1S)-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol?
The InChIKey is CBMNBDKCPFSFOE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-11(2)28-18-9-6-12(10-16(18)21(22,23)24)20-25-19(26-29-20)15-5-3-4-14-13(15)7-8-17(14)27/h3-6,9-11,17,27H,7-8H2,1-2H3/t17-/m0/s1.
What are the key properties of (1S)-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol?
(1S)-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol has a molecular weight of 404.39 g/mol, XLogP of 5.19, 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-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 58344522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).