2-[3-[3-[2-[5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]propylamino]acetic acid

C32H25F4N3O4 — CID 53492855

IUPAC2-[3-[3-[2-[5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]propylamino]acetic acid
SMILESO=C(O)CNCCCOc1cccc(-c2ccccc2-c2noc(-c3ccc(-c4cccc(F)c4)c(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C32H25F4N3O4/c33-23-8-3-6-20(16-23)26-13-12-22(18-28(26)32(34,35)36)31-38-30(39-43-31)27-11-2-1-10-25(27)21-7-4-9-24(17-21)42-15-5-14-37-19-29(40)41/h1-4,6-13,16-18,37H,5,14-15,19H2,(H,40,41)
InChIKeyYDUNHOJMEKWEBH-UHFFFAOYSA-N
MW591.56 g/mol
LogP7.34
Rot. Bonds11

About 2-[3-[3-[2-[5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]propylamino]acetic acid

2-[3-[3-[2-[5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]propylamino]acetic acid (PubChem CID 53492855) has the molecular formula C32H25F4N3O4 and a molecular weight of 591.56 g/mol. Its IUPAC name is 2-[3-[3-[2-[5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]propylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[2-[5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]propylamino]acetic acid
PubChem CID53492855
Molecular FormulaC32H25F4N3O4
Molecular Weight591.56 g/mol
Exact Mass591.18
IUPAC Name2-[3-[3-[2-[5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]propylamino]acetic acid
SMILESO=C(O)CNCCCOc1cccc(-c2ccccc2-c2noc(-c3ccc(-c4cccc(F)c4)c(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C32H25F4N3O4/c33-23-8-3-6-20(16-23)26-13-12-22(18-28(26)32(34,35)36)31-38-30(39-43-31)27-11-2-1-10-25(27)21-7-4-9-24(17-21)42-15-5-14-37-19-29(40)41/h1-4,6-13,16-18,37H,5,14-15,19H2,(H,40,41)
InChIKeyYDUNHOJMEKWEBH-UHFFFAOYSA-N
XLogP7.34
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.56
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-[5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]propylamino]acetic acid?
The IUPAC name of 2-[3-[3-[2-[5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]propylamino]acetic acid (CID 53492855) is 2-[3-[3-[2-[5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]propylamino]acetic acid.
What is the SMILES notation for 2-[3-[3-[2-[5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]propylamino]acetic acid?
The canonical SMILES for 2-[3-[3-[2-[5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]propylamino]acetic acid is O=C(O)CNCCCOc1cccc(-c2ccccc2-c2noc(-c3ccc(-c4cccc(F)c4)c(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 2-[3-[3-[2-[5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]propylamino]acetic acid?
The InChIKey is YDUNHOJMEKWEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F4N3O4/c33-23-8-3-6-20(16-23)26-13-12-22(18-28(26)32(34,35)36)31-38-30(39-43-31)27-11-2-1-10-25(27)21-7-4-9-24(17-21)42-15-5-14-37-19-29(40)41/h1-4,6-13,16-18,37H,5,14-15,19H2,(H,40,41).
What are the key properties of 2-[3-[3-[2-[5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]propylamino]acetic acid?
2-[3-[3-[2-[5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]propylamino]acetic acid has a molecular weight of 591.56 g/mol, XLogP of 7.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-[5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]phenoxy]propylamino]acetic acid is sourced from PubChem (CID 53492855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).