3-[5-(2,6-dimethylphenyl)-6-methyl-3-pyridinyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid

C25H24F3N3O4 — CID 146182828

IUPAC3-[5-(2,6-dimethylphenyl)-6-methyl-3-pyridinyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1cc(C(CC(=O)O)NC(=O)Cn2cc(C(F)(F)F)ccc2=O)cnc1C
InChIInChI=1S/C25H24F3N3O4/c1-14-5-4-6-15(2)24(14)19-9-17(11-29-16(19)3)20(10-23(34)35)30-21(32)13-31-12-18(25(26,27)28)7-8-22(31)33/h4-9,11-12,20H,10,13H2,1-3H3,(H,30,32)(H,34,35)
InChIKeyVBWSPOSSZUZSCF-UHFFFAOYSA-N
MW487.48 g/mol
LogP4.19
Rot. Bonds7

About 3-[5-(2,6-dimethylphenyl)-6-methyl-3-pyridinyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid

3-[5-(2,6-dimethylphenyl)-6-methyl-3-pyridinyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid (PubChem CID 146182828) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is 3-[5-(2,6-dimethylphenyl)-6-methyl-3-pyridinyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[5-(2,6-dimethylphenyl)-6-methyl-3-pyridinyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid
PubChem CID146182828
Molecular FormulaC25H24F3N3O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC Name3-[5-(2,6-dimethylphenyl)-6-methyl-3-pyridinyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1cc(C(CC(=O)O)NC(=O)Cn2cc(C(F)(F)F)ccc2=O)cnc1C
InChIInChI=1S/C25H24F3N3O4/c1-14-5-4-6-15(2)24(14)19-9-17(11-29-16(19)3)20(10-23(34)35)30-21(32)13-31-12-18(25(26,27)28)7-8-22(31)33/h4-9,11-12,20H,10,13H2,1-3H3,(H,30,32)(H,34,35)
InChIKeyVBWSPOSSZUZSCF-UHFFFAOYSA-N
XLogP4.19
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-dimethylphenyl)-6-methyl-3-pyridinyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[5-(2,6-dimethylphenyl)-6-methyl-3-pyridinyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid (CID 146182828) is 3-[5-(2,6-dimethylphenyl)-6-methyl-3-pyridinyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[5-(2,6-dimethylphenyl)-6-methyl-3-pyridinyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[5-(2,6-dimethylphenyl)-6-methyl-3-pyridinyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid is Cc1cccc(C)c1-c1cc(C(CC(=O)O)NC(=O)Cn2cc(C(F)(F)F)ccc2=O)cnc1C.
What is the InChIKey of 3-[5-(2,6-dimethylphenyl)-6-methyl-3-pyridinyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid?
The InChIKey is VBWSPOSSZUZSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O4/c1-14-5-4-6-15(2)24(14)19-9-17(11-29-16(19)3)20(10-23(34)35)30-21(32)13-31-12-18(25(26,27)28)7-8-22(31)33/h4-9,11-12,20H,10,13H2,1-3H3,(H,30,32)(H,34,35).
What are the key properties of 3-[5-(2,6-dimethylphenyl)-6-methyl-3-pyridinyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid?
3-[5-(2,6-dimethylphenyl)-6-methyl-3-pyridinyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid has a molecular weight of 487.48 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,6-dimethylphenyl)-6-methyl-3-pyridinyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 146182828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).