[3-chloro-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl 2-aminoacetate;hydrochloride

C21H20Cl2F3N3O4 — CID 175171985

IUPAC[3-chloro-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl 2-aminoacetate;hydrochloride
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc(COC(=O)CN)cc3Cl)no2)cc1C(F)(F)F.Cl
InChIInChI=1S/C21H19ClF3N3O4.ClH/c1-11(2)31-17-6-4-13(8-15(17)21(23,24)25)20-27-19(28-32-20)14-5-3-12(7-16(14)22)10-30-18(29)9-26;/h3-8,11H,9-10,26H2,1-2H3;1H
InChIKeyVSALHFUMWFGNCW-UHFFFAOYSA-N
MW506.31 g/mol
LogP5.29
Rot. Bonds7

About [3-chloro-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl 2-aminoacetate;hydrochloride

[3-chloro-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl 2-aminoacetate;hydrochloride (PubChem CID 175171985) has the molecular formula C21H20Cl2F3N3O4 and a molecular weight of 506.31 g/mol. Its IUPAC name is [3-chloro-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl 2-aminoacetate;hydrochloride.

Molecular Properties

Compound Name[3-chloro-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl 2-aminoacetate;hydrochloride
PubChem CID175171985
Molecular FormulaC21H20Cl2F3N3O4
Molecular Weight506.31 g/mol
Exact Mass505.08
IUPAC Name[3-chloro-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl 2-aminoacetate;hydrochloride
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc(COC(=O)CN)cc3Cl)no2)cc1C(F)(F)F.Cl
InChIInChI=1S/C21H19ClF3N3O4.ClH/c1-11(2)31-17-6-4-13(8-15(17)21(23,24)25)20-27-19(28-32-20)14-5-3-12(7-16(14)22)10-30-18(29)9-26;/h3-8,11H,9-10,26H2,1-2H3;1H
InChIKeyVSALHFUMWFGNCW-UHFFFAOYSA-N
XLogP5.29
TPSA100.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.31
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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
3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrazin-2-amine
CID 11485347
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
(2R)-2-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]propanal
CID 58404416
4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-3-(trifluoromethyl)aniline
CID 123691513
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-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid
CID 75989120
3-[4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanal
CID 154559619
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-chloro-4-(1,3-dioxolan-2-yl)phenyl]-5-(3-methyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 172853603

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl 2-aminoacetate;hydrochloride?
The IUPAC name of [3-chloro-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl 2-aminoacetate;hydrochloride (CID 175171985) is [3-chloro-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl 2-aminoacetate;hydrochloride.
What is the SMILES notation for [3-chloro-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl 2-aminoacetate;hydrochloride?
The canonical SMILES for [3-chloro-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl 2-aminoacetate;hydrochloride is CC(C)Oc1ccc(-c2nc(-c3ccc(COC(=O)CN)cc3Cl)no2)cc1C(F)(F)F.Cl.
What is the InChIKey of [3-chloro-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl 2-aminoacetate;hydrochloride?
The InChIKey is VSALHFUMWFGNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O4.ClH/c1-11(2)31-17-6-4-13(8-15(17)21(23,24)25)20-27-19(28-32-20)14-5-3-12(7-16(14)22)10-30-18(29)9-26;/h3-8,11H,9-10,26H2,1-2H3;1H.
What are the key properties of [3-chloro-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl 2-aminoacetate;hydrochloride?
[3-chloro-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl 2-aminoacetate;hydrochloride has a molecular weight of 506.31 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl 2-aminoacetate;hydrochloride is sourced from PubChem (CID 175171985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).