2-amino-2-[5-[5-[4-propoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol

C23H22F3N3O5 — CID 74221209

IUPAC2-amino-2-[5-[5-[4-propoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
SMILESCCCOc1ccc(-c2nc(-c3ccc4oc(C(N)(CO)CO)cc4c3)no2)cc1C(F)(F)F
InChIInChI=1S/C23H22F3N3O5/c1-2-7-32-18-6-4-14(9-16(18)23(24,25)26)21-28-20(29-34-21)13-3-5-17-15(8-13)10-19(33-17)22(27,11-30)12-31/h3-6,8-10,30-31H,2,7,11-12,27H2,1H3
InChIKeyALJCEXBILQOSET-UHFFFAOYSA-N
MW477.44 g/mol
LogP4.10
Rot. Bonds8

About 2-amino-2-[5-[5-[4-propoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol

2-amino-2-[5-[5-[4-propoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol (PubChem CID 74221209) has the molecular formula C23H22F3N3O5 and a molecular weight of 477.44 g/mol. Its IUPAC name is 2-amino-2-[5-[5-[4-propoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[5-[5-[4-propoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
PubChem CID74221209
Molecular FormulaC23H22F3N3O5
Molecular Weight477.44 g/mol
Exact Mass477.15
IUPAC Name2-amino-2-[5-[5-[4-propoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
SMILESCCCOc1ccc(-c2nc(-c3ccc4oc(C(N)(CO)CO)cc4c3)no2)cc1C(F)(F)F
InChIInChI=1S/C23H22F3N3O5/c1-2-7-32-18-6-4-14(9-16(18)23(24,25)26)21-28-20(29-34-21)13-3-5-17-15(8-13)10-19(33-17)22(27,11-30)12-31/h3-6,8-10,30-31H,2,7,11-12,27H2,1H3
InChIKeyALJCEXBILQOSET-UHFFFAOYSA-N
XLogP4.10
TPSA127.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[3-[2-(2-amino-1,3-dihydroxypropan-2-yl)-1-benzofuran-5-yl]-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile
CID 46200292
2-amino-2-[5-[5-(3-chloro-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]butan-1-ol
CID 170107949
5-[3,5-bis[3-[4-hexoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-3-[4-hexoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 59260161
2,5-diamino-2-[5-[5-(3-bromo-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-5-(5-octyl-1-benzothiophen-2-yl)hexane-1,3,4,6-tetrol
CID 91129188
[4-[5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 137385043
2-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]ethanamine
CID 137371328
[2-[5-[5-[3-(nitrosomethyl)-4-propoxyphenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]aziridin-2-yl]methanol
CID 144611595
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-[2-[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propane-1,3-diol
CID 158956523
[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylcarbamic acid
CID 137370438
3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole
CID 145378496

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[5-[5-[4-propoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[5-[5-[4-propoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol (CID 74221209) is 2-amino-2-[5-[5-[4-propoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[5-[5-[4-propoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[5-[5-[4-propoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol is CCCOc1ccc(-c2nc(-c3ccc4oc(C(N)(CO)CO)cc4c3)no2)cc1C(F)(F)F.
What is the InChIKey of 2-amino-2-[5-[5-[4-propoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
The InChIKey is ALJCEXBILQOSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O5/c1-2-7-32-18-6-4-14(9-16(18)23(24,25)26)21-28-20(29-34-21)13-3-5-17-15(8-13)10-19(33-17)22(27,11-30)12-31/h3-6,8-10,30-31H,2,7,11-12,27H2,1H3.
What are the key properties of 2-amino-2-[5-[5-[4-propoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
2-amino-2-[5-[5-[4-propoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol has a molecular weight of 477.44 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[5-[5-[4-propoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol is sourced from PubChem (CID 74221209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).