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

C25H21F3N4O3 — CID 46908043

IUPAC3-[[3-methyl-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoic acid
SMILESCc1ccccc1-c1ccc(-c2nc(-c3cnc(NCCC(=O)O)c(C)c3)no2)cc1C(F)(F)F
InChIInChI=1S/C25H21F3N4O3/c1-14-5-3-4-6-18(14)19-8-7-16(12-20(19)25(26,27)28)24-31-23(32-35-24)17-11-15(2)22(30-13-17)29-10-9-21(33)34/h3-8,11-13H,9-10H2,1-2H3,(H,29,30)(H,33,34)
InChIKeyKMPFHVQRPPUHST-UHFFFAOYSA-N
MW482.46 g/mol
LogP5.99
Rot. Bonds7

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

3-[[3-methyl-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoic acid (PubChem CID 46908043) has the molecular formula C25H21F3N4O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is 3-[[3-methyl-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-methyl-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoic acid
PubChem CID46908043
Molecular FormulaC25H21F3N4O3
Molecular Weight482.46 g/mol
Exact Mass482.16
IUPAC Name3-[[3-methyl-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoic acid
SMILESCc1ccccc1-c1ccc(-c2nc(-c3cnc(NCCC(=O)O)c(C)c3)no2)cc1C(F)(F)F
InChIInChI=1S/C25H21F3N4O3/c1-14-5-3-4-6-18(14)19-8-7-16(12-20(19)25(26,27)28)24-31-23(32-35-24)17-11-15(2)22(30-13-17)29-10-9-21(33)34/h3-8,11-13H,9-10H2,1-2H3,(H,29,30)(H,33,34)
InChIKeyKMPFHVQRPPUHST-UHFFFAOYSA-N
XLogP5.99
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoic acid?
The IUPAC name of 3-[[3-methyl-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoic acid (CID 46908043) is 3-[[3-methyl-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-methyl-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-methyl-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoic acid is Cc1ccccc1-c1ccc(-c2nc(-c3cnc(NCCC(=O)O)c(C)c3)no2)cc1C(F)(F)F.
What is the InChIKey of 3-[[3-methyl-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoic acid?
The InChIKey is KMPFHVQRPPUHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3/c1-14-5-3-4-6-18(14)19-8-7-16(12-20(19)25(26,27)28)24-31-23(32-35-24)17-11-15(2)22(30-13-17)29-10-9-21(33)34/h3-8,11-13H,9-10H2,1-2H3,(H,29,30)(H,33,34).
What are the key properties of 3-[[3-methyl-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoic acid?
3-[[3-methyl-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoic acid has a molecular weight of 482.46 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-5-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 46908043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).