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

C23H24ClF4N3O4 — CID 170720243

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

N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-chloro-5-fluorophenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (PubChem CID 170720243) has the molecular formula C23H24ClF4N3O4 and a molecular weight of 517.91 g/mol. Its IUPAC name is N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-chloro-5-fluorophenyl]-2-(3-methoxy-3-methylazetidin-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-chloro-5-fluorophenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 170720243
• Molecular Formula: C23H24ClF4N3O4
• Molecular Weight: 517.91 g/mol
• Exact Mass: 517.14
• IUPAC Name: N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-chloro-5-fluorophenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• SMILES: COC1(C)CN(c2nc(C(=O)Nc3cc(F)c(OC4CC5CC5C4)c(Cl)c3)c(CC(F)(F)F)o2)C1
• InChI: InChI=1S/C23H24ClF4N3O4/c1-22(33-2)9-31(10-22)21-30-18(17(35-21)8-23(26,27)28)20(32)29-13-6-15(24)19(16(25)7-13)34-14-4-11-3-12(11)5-14/h6-7,11-12,14H,3-5,8-10H2,1-2H3,(H,29,32)
• InChIKey: PMIWGUPYYOTGTO-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.91
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-chloro-5-fluorophenyl]-2-(3-methoxy-3-methylazetidin-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-chloro-5-fluorophenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide (CID 170720243) is N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-chloro-5-fluorophenyl]-2-(3-methoxy-3-methylazetidin-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-chloro-5-fluorophenyl]-2-(3-methoxy-3-methylazetidin-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-chloro-5-fluorophenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is COC1(C)CN(c2nc(C(=O)Nc3cc(F)c(OC4CC5CC5C4)c(Cl)c3)c(CC(F)(F)F)o2)C1.

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

The InChIKey is PMIWGUPYYOTGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF4N3O4/c1-22(33-2)9-31(10-22)21-30-18(17(35-21)8-23(26,27)28)20(32)29-13-6-15(24)19(16(25)7-13)34-14-4-11-3-12(11)5-14/h6-7,11-12,14H,3-5,8-10H2,1-2H3,(H,29,32).

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

N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-chloro-5-fluorophenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 517.91 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-bicyclo[3.1.0]hexanyloxy)-3-chloro-5-fluorophenyl]-2-(3-methoxy-3-methylazetidin-1-yl)-5-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170720243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).