1-[2-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol

C21H21F3N2O4 — CID 151221212

IUPAC1-[2-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol
SMILESCc1cc(-c2noc(-c3ccc(OC(C)C)c(C(F)(F)F)c3)n2)ccc1C(O)CO
InChIInChI=1S/C21H21F3N2O4/c1-11(2)29-18-7-5-14(9-16(18)21(22,23)24)20-25-19(26-30-20)13-4-6-15(12(3)8-13)17(28)10-27/h4-9,11,17,27-28H,10H2,1-3H3
InChIKeyNMIAJDWZIUGXLB-UHFFFAOYSA-N
MW422.40 g/mol
LogP4.54
Rot. Bonds6

About 1-[2-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol

1-[2-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol (PubChem CID 151221212) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 1-[2-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol
PubChem CID151221212
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name1-[2-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol
SMILESCc1cc(-c2noc(-c3ccc(OC(C)C)c(C(F)(F)F)c3)n2)ccc1C(O)CO
InChIInChI=1S/C21H21F3N2O4/c1-11(2)29-18-7-5-14(9-16(18)21(22,23)24)20-25-19(26-30-20)13-4-6-15(12(3)8-13)17(28)10-27/h4-9,11,17,27-28H,10H2,1-3H3
InChIKeyNMIAJDWZIUGXLB-UHFFFAOYSA-N
XLogP4.54
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate
CID 58404479
ethyl 2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanoate
CID 76777846
(2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal
CID 58404416
3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrazin-2-amine
CID 11485347
2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoic acid
CID 67231800
4-[5-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
CID 25059176
3-(2-ethoxy-3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole
CID 59214359
4-[5-[4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 18446970
2-[[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanol
CID 25110513
3-(3-methylimidazo[1,2-a]pyridin-7-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole
CID 59214353
6-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-amine
CID 59214236
[3-chloro-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl 2-aminoacetate;hydrochloride
CID 175171985

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol?
The IUPAC name of 1-[2-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol (CID 151221212) is 1-[2-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol.
What is the SMILES notation for 1-[2-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol?
The canonical SMILES for 1-[2-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol is Cc1cc(-c2noc(-c3ccc(OC(C)C)c(C(F)(F)F)c3)n2)ccc1C(O)CO.
What is the InChIKey of 1-[2-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol?
The InChIKey is NMIAJDWZIUGXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-11(2)29-18-7-5-14(9-16(18)21(22,23)24)20-25-19(26-30-20)13-4-6-15(12(3)8-13)17(28)10-27/h4-9,11,17,27-28H,10H2,1-3H3.
What are the key properties of 1-[2-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol?
1-[2-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol has a molecular weight of 422.40 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol is sourced from PubChem (CID 151221212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).