N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluorophenyl]-2-(3-methylpyrrolidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

C23H25F4N3O3 — CID 170720288

About N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluorophenyl]-2-(3-methylpyrrolidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluorophenyl]-2-(3-methylpyrrolidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (PubChem CID 170720288) has the molecular formula C23H25F4N3O3 and a molecular weight of 467.46 g/mol. Its IUPAC name is N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluorophenyl]-2-(3-methylpyrrolidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluorophenyl]-2-(3-methylpyrrolidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 170720288
• Molecular Formula: C23H25F4N3O3
• Molecular Weight: 467.46 g/mol
• Exact Mass: 467.18
• IUPAC Name: N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluorophenyl]-2-(3-methylpyrrolidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• SMILES: CC1CCN(c2nc(C(=O)Nc3ccc(OC4CC5CC5C4)c(F)c3)c(CC(F)(F)F)o2)C1
• InChI: InChI=1S/C23H25F4N3O3/c1-12-4-5-30(11-12)22-29-20(19(33-22)10-23(25,26)27)21(31)28-15-2-3-18(17(24)9-15)32-16-7-13-6-14(13)8-16/h2-3,9,12-14,16H,4-8,10-11H2,1H3,(H,28,31)
• InChIKey: DBDYLDMYUGVZLS-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.46
LogP ≤ 5	5.19
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-fluorophenyl]-2-(3-methylpyrrolidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluorophenyl]-2-(3-methylpyrrolidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (CID 170720288) is N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluorophenyl]-2-(3-methylpyrrolidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluorophenyl]-2-(3-methylpyrrolidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluorophenyl]-2-(3-methylpyrrolidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is CC1CCN(c2nc(C(=O)Nc3ccc(OC4CC5CC5C4)c(F)c3)c(CC(F)(F)F)o2)C1.

What is the InChIKey of N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluorophenyl]-2-(3-methylpyrrolidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

The InChIKey is DBDYLDMYUGVZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O3/c1-12-4-5-30(11-12)22-29-20(19(33-22)10-23(25,26)27)21(31)28-15-2-3-18(17(24)9-15)32-16-7-13-6-14(13)8-16/h2-3,9,12-14,16H,4-8,10-11H2,1H3,(H,28,31).

What are the key properties of N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluorophenyl]-2-(3-methylpyrrolidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide?

N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-fluorophenyl]-2-(3-methylpyrrolidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 467.46 g/mol, XLogP of 5.19, 6 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-fluorophenyl]-2-(3-methylpyrrolidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170720288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).