N-[[4-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl]-N-(2-hydroxyethyl)formamide

C27H31F2N3O4 — CID 166737063

About N-[[4-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl]-N-(2-hydroxyethyl)formamide

N-[[4-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl]-N-(2-hydroxyethyl)formamide (PubChem CID 166737063) has the molecular formula C27H31F2N3O4 and a molecular weight of 499.56 g/mol. Its IUPAC name is N-[[4-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl]-N-(2-hydroxyethyl)formamide.

Molecular Properties

• Compound Name: N-[[4-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl]-N-(2-hydroxyethyl)formamide
• PubChem CID: 166737063
• Molecular Formula: C27H31F2N3O4
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.23
• IUPAC Name: N-[[4-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl]-N-(2-hydroxyethyl)formamide
• SMILES: CCC1(CN(C=O)CCO)CCc2c(-c3noc(-c4ccc(OC(C)C)c(C(F)F)c4)n3)cccc21
• InChI: InChI=1S/C27H31F2N3O4/c1-4-27(15-32(16-34)12-13-33)11-10-19-20(6-5-7-22(19)27)25-30-26(36-31-25)18-8-9-23(35-17(2)3)21(14-18)24(28)29/h5-9,14,16-17,24,33H,4,10-13,15H2,1-3H3
• InChIKey: LJYQGZZLIVAFFY-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl]-N-(2-hydroxyethyl)formamide?

The IUPAC name of N-[[4-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl]-N-(2-hydroxyethyl)formamide (CID 166737063) is N-[[4-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl]-N-(2-hydroxyethyl)formamide.

What is the SMILES notation for N-[[4-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl]-N-(2-hydroxyethyl)formamide?

The canonical SMILES for N-[[4-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl]-N-(2-hydroxyethyl)formamide is CCC1(CN(C=O)CCO)CCc2c(-c3noc(-c4ccc(OC(C)C)c(C(F)F)c4)n3)cccc21.

What is the InChIKey of N-[[4-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl]-N-(2-hydroxyethyl)formamide?

The InChIKey is LJYQGZZLIVAFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O4/c1-4-27(15-32(16-34)12-13-33)11-10-19-20(6-5-7-22(19)27)25-30-26(36-31-25)18-8-9-23(35-17(2)3)21(14-18)24(28)29/h5-9,14,16-17,24,33H,4,10-13,15H2,1-3H3.

What are the key properties of N-[[4-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl]-N-(2-hydroxyethyl)formamide?

N-[[4-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl]-N-(2-hydroxyethyl)formamide has a molecular weight of 499.56 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-[3-(difluoromethyl)-4-propan-2-yloxyphenyl]-1,2,4-oxadiazol-3-yl]-1-ethyl-2,3-dihydroinden-1-yl]methyl]-N-(2-hydroxyethyl)formamide is sourced from PubChem (CID 166737063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).