2-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid

C20H16F3N3O4 — CID 24805234

IUPAC2-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
SMILESCc1oc(-c2cccc(C(F)(F)F)c2)nc1C(=O)N(CC(=O)O)Cc1ccccn1
InChIInChI=1S/C20H16F3N3O4/c1-12-17(19(29)26(11-16(27)28)10-15-7-2-3-8-24-15)25-18(30-12)13-5-4-6-14(9-13)20(21,22)23/h2-9H,10-11H2,1H3,(H,27,28)
InChIKeyXDWLKRRDVTYYHE-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.79
Rot. Bonds6

About 2-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid

2-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid (PubChem CID 24805234) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is 2-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
PubChem CID24805234
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC Name2-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
SMILESCc1oc(-c2cccc(C(F)(F)F)c2)nc1C(=O)N(CC(=O)O)Cc1ccccn1
InChIInChI=1S/C20H16F3N3O4/c1-12-17(19(29)26(11-16(27)28)10-15-7-2-3-8-24-15)25-18(30-12)13-5-4-6-14(9-13)20(21,22)23/h2-9H,10-11H2,1H3,(H,27,28)
InChIKeyXDWLKRRDVTYYHE-UHFFFAOYSA-N
XLogP3.79
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid (CID 24805234) is 2-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid is Cc1oc(-c2cccc(C(F)(F)F)c2)nc1C(=O)N(CC(=O)O)Cc1ccccn1.
What is the InChIKey of 2-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The InChIKey is XDWLKRRDVTYYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c1-12-17(19(29)26(11-16(27)28)10-15-7-2-3-8-24-15)25-18(30-12)13-5-4-6-14(9-13)20(21,22)23/h2-9H,10-11H2,1H3,(H,27,28).
What are the key properties of 2-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid?
2-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid has a molecular weight of 419.36 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 24805234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).