N-[amino-[(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]-2-cyclopropyloxyacetamide

C27H34F3N5O4 — CID 177047821

About N-[amino-[(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]-2-cyclopropyloxyacetamide

N-[amino-[(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]-2-cyclopropyloxyacetamide (PubChem CID 177047821) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is N-[amino-[(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]-2-cyclopropyloxyacetamide.

Molecular Properties

• Compound Name: N-[amino-[(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]-2-cyclopropyloxyacetamide
• PubChem CID: 177047821
• Molecular Formula: C27H34F3N5O4
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.26
• IUPAC Name: N-[amino-[(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]-2-cyclopropyloxyacetamide
• SMILES: N/C(=N\C(=O)COC1CC1)N1CCC[C@H]1c1nc(-c2ccc(OCCC3CCCCC3)c(C(F)(F)F)c2)no1
• InChI: InChI=1S/C27H34F3N5O4/c28-27(29,30)20-15-18(8-11-22(20)37-14-12-17-5-2-1-3-6-17)24-33-25(39-34-24)21-7-4-13-35(21)26(31)32-23(36)16-38-19-9-10-19/h8,11,15,17,19,21H,1-7,9-10,12-14,16H2,(H2,31,32,36)/t21-/m0/s1
• InChIKey: NEDQPZGMGZGYQK-NRFANRHFSA-N
• XLogP: 5.26
• TPSA: 116.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[amino-[(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]-2-cyclopropyloxyacetamide?

The IUPAC name of N-[amino-[(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]-2-cyclopropyloxyacetamide (CID 177047821) is N-[amino-[(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]-2-cyclopropyloxyacetamide.

What is the SMILES notation for N-[amino-[(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]-2-cyclopropyloxyacetamide?

The canonical SMILES for N-[amino-[(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]-2-cyclopropyloxyacetamide is N/C(=N\C(=O)COC1CC1)N1CCC[C@H]1c1nc(-c2ccc(OCCC3CCCCC3)c(C(F)(F)F)c2)no1.

What is the InChIKey of N-[amino-[(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]-2-cyclopropyloxyacetamide?

The InChIKey is NEDQPZGMGZGYQK-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34F3N5O4/c28-27(29,30)20-15-18(8-11-22(20)37-14-12-17-5-2-1-3-6-17)24-33-25(39-34-24)21-7-4-13-35(21)26(31)32-23(36)16-38-19-9-10-19/h8,11,15,17,19,21H,1-7,9-10,12-14,16H2,(H2,31,32,36)/t21-/m0/s1.

What are the key properties of N-[amino-[(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]-2-cyclopropyloxyacetamide?

N-[amino-[(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]-2-cyclopropyloxyacetamide has a molecular weight of 549.59 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]-2-cyclopropyloxyacetamide is sourced from PubChem (CID 177047821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).