3-[[5-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]propanoic acid

C24H18F4N4O3 — CID 46908237

IUPAC3-[[5-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]propanoic acid
SMILESCc1cc(-c2noc(-c3ccc(-c4ccccc4F)c(C(F)(F)F)c3)n2)cnc1NCCC(=O)O
InChIInChI=1S/C24H18F4N4O3/c1-13-10-15(12-30-21(13)29-9-8-20(33)34)22-31-23(35-32-22)14-6-7-16(18(11-14)24(26,27)28)17-4-2-3-5-19(17)25/h2-7,10-12H,8-9H2,1H3,(H,29,30)(H,33,34)
InChIKeyIXABIEYERPGJQQ-UHFFFAOYSA-N
MW486.43 g/mol
LogP5.82
Rot. Bonds7

About 3-[[5-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]propanoic acid

3-[[5-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]propanoic acid (PubChem CID 46908237) has the molecular formula C24H18F4N4O3 and a molecular weight of 486.43 g/mol. Its IUPAC name is 3-[[5-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]propanoic acid
PubChem CID46908237
Molecular FormulaC24H18F4N4O3
Molecular Weight486.43 g/mol
Exact Mass486.13
IUPAC Name3-[[5-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]propanoic acid
SMILESCc1cc(-c2noc(-c3ccc(-c4ccccc4F)c(C(F)(F)F)c3)n2)cnc1NCCC(=O)O
InChIInChI=1S/C24H18F4N4O3/c1-13-10-15(12-30-21(13)29-9-8-20(33)34)22-31-23(35-32-22)14-6-7-16(18(11-14)24(26,27)28)17-4-2-3-5-19(17)25/h2-7,10-12H,8-9H2,1H3,(H,29,30)(H,33,34)
InChIKeyIXABIEYERPGJQQ-UHFFFAOYSA-N
XLogP5.82
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.43
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]propanoic acid (CID 46908237) is 3-[[5-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]propanoic acid is Cc1cc(-c2noc(-c3ccc(-c4ccccc4F)c(C(F)(F)F)c3)n2)cnc1NCCC(=O)O.
What is the InChIKey of 3-[[5-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]propanoic acid?
The InChIKey is IXABIEYERPGJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N4O3/c1-13-10-15(12-30-21(13)29-9-8-20(33)34)22-31-23(35-32-22)14-6-7-16(18(11-14)24(26,27)28)17-4-2-3-5-19(17)25/h2-7,10-12H,8-9H2,1H3,(H,29,30)(H,33,34).
What are the key properties of 3-[[5-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]propanoic acid?
3-[[5-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]propanoic acid has a molecular weight of 486.43 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 46908237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).