N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide

C26H33F2N3O3 — CID 170720299

About N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide

N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide (PubChem CID 170720299) has the molecular formula C26H33F2N3O3 and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 170720299
• Molecular Formula: C26H33F2N3O3
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.25
• IUPAC Name: N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide
• SMILES: CCC1(CC)CN(c2nc(C(=O)Nc3cc(C)c(OC4CC5CC5C4)c(F)c3)c(CCF)o2)C1
• InChI: InChI=1S/C26H33F2N3O3/c1-4-26(5-2)13-31(14-26)25-30-22(21(34-25)6-7-27)24(32)29-18-8-15(3)23(20(28)12-18)33-19-10-16-9-17(16)11-19/h8,12,16-17,19H,4-7,9-11,13-14H2,1-3H3,(H,29,32)
• InChIKey: XWKPJONFYPUXNF-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide (CID 170720299) is N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide is CCC1(CC)CN(c2nc(C(=O)Nc3cc(C)c(OC4CC5CC5C4)c(F)c3)c(CCF)o2)C1.

What is the InChIKey of N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide?

The InChIKey is XWKPJONFYPUXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N3O3/c1-4-26(5-2)13-31(14-26)25-30-22(21(34-25)6-7-27)24(32)29-18-8-15(3)23(20(28)12-18)33-19-10-16-9-17(16)11-19/h8,12,16-17,19H,4-7,9-11,13-14H2,1-3H3,(H,29,32).

What are the key properties of N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide?

N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluoro-5-methylphenyl]-2-(3,3-diethylazetidin-1-yl)-5-(2-fluoroethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170720299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).