[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylcarbamic acid

C19H15F4N3O4 — CID 137370438

IUPAC[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(-c2noc(-c3ccc(OCCF)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C19H15F4N3O4/c20-7-8-29-15-6-5-13(9-14(15)19(21,22)23)17-25-16(26-30-17)12-3-1-11(2-4-12)10-24-18(27)28/h1-6,9,24H,7-8,10H2,(H,27,28)
InChIKeyBQAFKUQDHDMUIK-UHFFFAOYSA-N
MW425.34 g/mol
LogP4.54
Rot. Bonds7

About [4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylcarbamic acid

[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylcarbamic acid (PubChem CID 137370438) has the molecular formula C19H15F4N3O4 and a molecular weight of 425.34 g/mol. Its IUPAC name is [4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylcarbamic acid
PubChem CID137370438
Molecular FormulaC19H15F4N3O4
Molecular Weight425.34 g/mol
Exact Mass425.10
IUPAC Name[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(-c2noc(-c3ccc(OCCF)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C19H15F4N3O4/c20-7-8-29-15-6-5-13(9-14(15)19(21,22)23)17-25-16(26-30-17)12-3-1-11(2-4-12)10-24-18(27)28/h1-6,9,24H,7-8,10H2,(H,27,28)
InChIKeyBQAFKUQDHDMUIK-UHFFFAOYSA-N
XLogP4.54
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[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-[2-[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propane-1,3-diol
CID 158956523
1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 137385053
4-oxo-4-[4-[5-[4-phenoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]butanoic acid
CID 59863069
5-[3-ethoxy-4-(2-(18F)fluoroethoxy)phenyl]-3-phenyl-1,2,4-oxadiazole
CID 159007615
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-[4-[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]ethyl 4-methylbenzenesulfonate
CID 137370308
3-[[2-ethyl-4-[5-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid
CID 87503260
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
ethyl 2-oxo-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetate
CID 129285064
5-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
CID 158671058

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylcarbamic acid?
The IUPAC name of [4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylcarbamic acid (CID 137370438) is [4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylcarbamic acid.
What is the SMILES notation for [4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylcarbamic acid?
The canonical SMILES for [4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylcarbamic acid is O=C(O)NCc1ccc(-c2noc(-c3ccc(OCCF)c(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of [4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylcarbamic acid?
The InChIKey is BQAFKUQDHDMUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O4/c20-7-8-29-15-6-5-13(9-14(15)19(21,22)23)17-25-16(26-30-17)12-3-1-11(2-4-12)10-24-18(27)28/h1-6,9,24H,7-8,10H2,(H,27,28).
What are the key properties of [4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylcarbamic acid?
[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylcarbamic acid has a molecular weight of 425.34 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylcarbamic acid is sourced from PubChem (CID 137370438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).