2-(azetidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide;tert-butyl formate

C24H27F6N3O3 — CID 174716463

About 2-(azetidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide;tert-butyl formate

2-(azetidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide;tert-butyl formate (PubChem CID 174716463) has the molecular formula C24H27F6N3O3 and a molecular weight of 519.49 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide;tert-butyl formate.

Molecular Properties

• Compound Name: 2-(azetidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide;tert-butyl formate
• PubChem CID: 174716463
• Molecular Formula: C24H27F6N3O3
• Molecular Weight: 519.49 g/mol
• Exact Mass: 519.20
• IUPAC Name: 2-(azetidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide;tert-butyl formate
• SMILES: CC(C)(C)OC=O.O=C(CC1CNC1)NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C19H17F6N3O.C5H10O2/c20-18(21,22)13-5-3-12(4-6-13)16(28-15(29)8-11-9-26-10-11)17-14(19(23,24)25)2-1-7-27-17;1-5(2,3)7-4-6/h1-7,11,16,26H,8-10H2,(H,28,29);4H,1-3H3
• InChIKey: SSYNLTWGPKIIOY-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.49
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide;tert-butyl formate?

The IUPAC name of 2-(azetidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide;tert-butyl formate (CID 174716463) is 2-(azetidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide;tert-butyl formate.

What is the SMILES notation for 2-(azetidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide;tert-butyl formate?

The canonical SMILES for 2-(azetidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide;tert-butyl formate is CC(C)(C)OC=O.O=C(CC1CNC1)NC(c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.

What is the InChIKey of 2-(azetidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide;tert-butyl formate?

The InChIKey is SSYNLTWGPKIIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N3O.C5H10O2/c20-18(21,22)13-5-3-12(4-6-13)16(28-15(29)8-11-9-26-10-11)17-14(19(23,24)25)2-1-7-27-17;1-5(2,3)7-4-6/h1-7,11,16,26H,8-10H2,(H,28,29);4H,1-3H3.

What are the key properties of 2-(azetidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide;tert-butyl formate?

2-(azetidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide;tert-butyl formate has a molecular weight of 519.49 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azetidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide;tert-butyl formate is sourced from PubChem (CID 174716463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).