2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid

C27H24F3N3O4 — CID 46931560

IUPAC2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
SMILESCCOc1cc(-c2nc(-c3ccc(CN(C)CC(=O)O)cc3)no2)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C27H24F3N3O4/c1-3-36-23-14-19(12-13-21(23)20-6-4-5-7-22(20)27(28,29)30)26-31-25(32-37-26)18-10-8-17(9-11-18)15-33(2)16-24(34)35/h4-14H,3,15-16H2,1-2H3,(H,34,35)
InChIKeyYRKDDRCZZBVTSC-UHFFFAOYSA-N
MW511.50 g/mol
LogP6.00
Rot. Bonds9

About 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid

2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid (PubChem CID 46931560) has the molecular formula C27H24F3N3O4 and a molecular weight of 511.50 g/mol. Its IUPAC name is 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
PubChem CID46931560
Molecular FormulaC27H24F3N3O4
Molecular Weight511.50 g/mol
Exact Mass511.17
IUPAC Name2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
SMILESCCOc1cc(-c2nc(-c3ccc(CN(C)CC(=O)O)cc3)no2)ccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C27H24F3N3O4/c1-3-36-23-14-19(12-13-21(23)20-6-4-5-7-22(20)27(28,29)30)26-31-25(32-37-26)18-10-8-17(9-11-18)15-33(2)16-24(34)35/h4-14H,3,15-16H2,1-2H3,(H,34,35)
InChIKeyYRKDDRCZZBVTSC-UHFFFAOYSA-N
XLogP6.00
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid (CID 46931560) is 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid is CCOc1cc(-c2nc(-c3ccc(CN(C)CC(=O)O)cc3)no2)ccc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
The InChIKey is YRKDDRCZZBVTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4/c1-3-36-23-14-19(12-13-21(23)20-6-4-5-7-22(20)27(28,29)30)26-31-25(32-37-26)18-10-8-17(9-11-18)15-33(2)16-24(34)35/h4-14H,3,15-16H2,1-2H3,(H,34,35).
What are the key properties of 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid has a molecular weight of 511.50 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 46931560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).