N-[amino-[2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]-2-methoxyacetamide

C25H34F3N5O4 — CID 177211912

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

N-[amino-[2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]-2-methoxyacetamide (PubChem CID 177211912) has the molecular formula C25H34F3N5O4 and a molecular weight of 525.57 g/mol. Its IUPAC name is N-[amino-[2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[amino-[2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]-2-methoxyacetamide
• PubChem CID: 177211912
• Molecular Formula: C25H34F3N5O4
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.26
• IUPAC Name: N-[amino-[2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]-2-methoxyacetamide
• SMILES: COCC(=O)NC(N)N1CCCC1c1nc(-c2ccc(OCCC3CCCCC3)c(C(F)(F)F)c2)no1
• InChI: InChI=1S/C25H34F3N5O4/c1-35-15-21(34)30-24(29)33-12-5-8-19(33)23-31-22(32-37-23)17-9-10-20(18(14-17)25(26,27)28)36-13-11-16-6-3-2-4-7-16/h9-10,14,16,19,24H,2-8,11-13,15,29H2,1H3,(H,30,34)
• InChIKey: XTQUBOONAVHNDH-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 115.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[amino-[2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]-2-methoxyacetamide (CID 177211912) is N-[amino-[2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]-2-methoxyacetamide.

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

The canonical SMILES for N-[amino-[2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]-2-methoxyacetamide is COCC(=O)NC(N)N1CCCC1c1nc(-c2ccc(OCCC3CCCCC3)c(C(F)(F)F)c2)no1.

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

The InChIKey is XTQUBOONAVHNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N5O4/c1-35-15-21(34)30-24(29)33-12-5-8-19(33)23-31-22(32-37-23)17-9-10-20(18(14-17)25(26,27)28)36-13-11-16-6-3-2-4-7-16/h9-10,14,16,19,24H,2-8,11-13,15,29H2,1H3,(H,30,34).

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

N-[amino-[2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]-2-methoxyacetamide has a molecular weight of 525.57 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 177211912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).