N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]dodecanamide

C32H47FN2O4 — CID 98397338

About N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]dodecanamide

N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]dodecanamide (PubChem CID 98397338) has the molecular formula C32H47FN2O4 and a molecular weight of 542.74 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]dodecanamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]dodecanamide
• PubChem CID: 98397338
• Molecular Formula: C32H47FN2O4
• Molecular Weight: 542.74 g/mol
• Exact Mass: 542.35
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]dodecanamide
• SMILES: CCCCCCCCCCCC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)o1)C[C@@H]1CCCO1
• InChI: InChI=1S/C32H47FN2O4/c1-3-4-5-6-7-8-9-10-11-14-31(36)35(23-29-13-12-21-38-29)25-32(37)34(24-30-20-15-26(2)39-30)22-27-16-18-28(33)19-17-27/h15-20,29H,3-14,21-25H2,1-2H3/t29-/m0/s1
• InChIKey: QVABEKFNFGSNES-LJAQVGFWSA-N
• XLogP: 7.18
• TPSA: 62.99 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.74
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]dodecanamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]dodecanamide (CID 98397338) is N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]dodecanamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]dodecanamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]dodecanamide is CCCCCCCCCCCC(=O)N(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)o1)C[C@@H]1CCCO1.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]dodecanamide?

The InChIKey is QVABEKFNFGSNES-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H47FN2O4/c1-3-4-5-6-7-8-9-10-11-14-31(36)35(23-29-13-12-21-38-29)25-32(37)34(24-30-20-15-26(2)39-30)22-27-16-18-28(33)19-17-27/h15-20,29H,3-14,21-25H2,1-2H3/t29-/m0/s1.

What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]dodecanamide?

N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]dodecanamide has a molecular weight of 542.74 g/mol, XLogP of 7.18, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]dodecanamide is sourced from PubChem (CID 98397338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).