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

C20H16F3N3O4 — CID 87582312

IUPAC[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino] acetate
SMILESCC(=O)ON(Cc1ccccn1)C(=O)c1nc(-c2cccc(C(F)(F)F)c2)oc1C
InChIInChI=1S/C20H16F3N3O4/c1-12-17(19(28)26(30-13(2)27)11-16-8-3-4-9-24-16)25-18(29-12)14-6-5-7-15(10-14)20(21,22)23/h3-10H,11H2,1-2H3
InChIKeyNANCIPIJXCLSAJ-UHFFFAOYSA-N
MW419.36 g/mol
LogP4.18
Rot. Bonds4

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

[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino] acetate (PubChem CID 87582312) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is [[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino] acetate.

Molecular Properties

Compound Name[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino] acetate
PubChem CID87582312
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC Name[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino] acetate
SMILESCC(=O)ON(Cc1ccccn1)C(=O)c1nc(-c2cccc(C(F)(F)F)c2)oc1C
InChIInChI=1S/C20H16F3N3O4/c1-12-17(19(28)26(30-13(2)27)11-16-8-3-4-9-24-16)25-18(29-12)14-6-5-7-15(10-14)20(21,22)23/h3-10H,11H2,1-2H3
InChIKeyNANCIPIJXCLSAJ-UHFFFAOYSA-N
XLogP4.18
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 122477173
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 44570996
methyl 2-[methyl-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]acetate
CID 56750581
5-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid
CID 115059776
2-[[2-(4-bromophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 24802747
2-[[5-methyl-2-[2-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 44570875
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727233
2-[[2-(3-acetyloxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 24805060
2,2,2-trifluoroethyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 71392848
2-methyl-N-(pyridin-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 75379624
[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol
CID 21300962
(2R)-3-[methyl-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]amino]propane-1,2-diol
CID 95202912

Frequently Asked Questions

What is the IUPAC name of [[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino] acetate?
The IUPAC name of [[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino] acetate (CID 87582312) is [[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino] acetate.
What is the SMILES notation for [[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino] acetate?
The canonical SMILES for [[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino] acetate is CC(=O)ON(Cc1ccccn1)C(=O)c1nc(-c2cccc(C(F)(F)F)c2)oc1C.
What is the InChIKey of [[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino] acetate?
The InChIKey is NANCIPIJXCLSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c1-12-17(19(28)26(30-13(2)27)11-16-8-3-4-9-24-16)25-18(29-12)14-6-5-7-15(10-14)20(21,22)23/h3-10H,11H2,1-2H3.
What are the key properties of [[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino] acetate?
[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino] acetate has a molecular weight of 419.36 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino] acetate is sourced from PubChem (CID 87582312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).