3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide

C28H34F3N5O5 — CID 167532423

About 3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide

3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide (PubChem CID 167532423) has the molecular formula C28H34F3N5O5 and a molecular weight of 577.60 g/mol. Its IUPAC name is 3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide
• PubChem CID: 167532423
• Molecular Formula: C28H34F3N5O5
• Molecular Weight: 577.60 g/mol
• Exact Mass: 577.25
• IUPAC Name: 3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide
• SMILES: COCCC(=O)NCCOCCOCCCC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2nnn(C)n2)c1
• InChI: InChI=1S/C28H34F3N5O5/c1-36-34-27(33-35-36)24-19-22(8-7-21(24)18-20-5-9-23(10-6-20)28(29,30)31)25(37)4-3-13-40-16-17-41-15-12-32-26(38)11-14-39-2/h5-10,19H,3-4,11-18H2,1-2H3,(H,32,38)
• InChIKey: FQVZDBZICOTEEL-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 117.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide?

The IUPAC name of 3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide (CID 167532423) is 3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide.

What is the SMILES notation for 3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide?

The canonical SMILES for 3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide is COCCC(=O)NCCOCCOCCCC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2nnn(C)n2)c1.

What is the InChIKey of 3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide?

The InChIKey is FQVZDBZICOTEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O5/c1-36-34-27(33-35-36)24-19-22(8-7-21(24)18-20-5-9-23(10-6-20)28(29,30)31)25(37)4-3-13-40-16-17-41-15-12-32-26(38)11-14-39-2/h5-10,19H,3-4,11-18H2,1-2H3,(H,32,38).

What are the key properties of 3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide?

3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide has a molecular weight of 577.60 g/mol, XLogP of 3.64, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 167532423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).