[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate

C18H13ClF3N5O4 — CID 46459157

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate (PubChem CID 46459157) has the molecular formula C18H13ClF3N5O4 and a molecular weight of 455.78 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate.

Molecular Properties

• Compound Name: [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate
• PubChem CID: 46459157
• Molecular Formula: C18H13ClF3N5O4
• Molecular Weight: 455.78 g/mol
• Exact Mass: 455.06
• IUPAC Name: [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate
• SMILES: O=C(COC(=O)CCc1nc(-c2ccccn2)no1)Nc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C18H13ClF3N5O4/c19-11-7-10(18(20,21)22)8-24-16(11)25-13(28)9-30-15(29)5-4-14-26-17(27-31-14)12-3-1-2-6-23-12/h1-3,6-8H,4-5,9H2,(H,24,25,28)
• InChIKey: AOBGUECLIYLQAX-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 120.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.78
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate?

The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate (CID 46459157) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate.

What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate?

The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate is O=C(COC(=O)CCc1nc(-c2ccccn2)no1)Nc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate?

The InChIKey is AOBGUECLIYLQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5O4/c19-11-7-10(18(20,21)22)8-24-16(11)25-13(28)9-30-15(29)5-4-14-26-17(27-31-14)12-3-1-2-6-23-12/h1-3,6-8H,4-5,9H2,(H,24,25,28).

What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate?

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate has a molecular weight of 455.78 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate is sourced from PubChem (CID 46459157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).