4-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-4-oxo-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid

C32H37F4N3O6 — CID 44536289

About 4-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-4-oxo-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid

4-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-4-oxo-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 44536289) has the molecular formula C32H37F4N3O6 and a molecular weight of 635.66 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-4-oxo-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-4-oxo-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536289
• Molecular Formula: C32H37F4N3O6
• Molecular Weight: 635.66 g/mol
• Exact Mass: 635.26
• IUPAC Name: 4-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-4-oxo-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid
• SMILES: CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)CCC(=O)c3ccc(OC)c(F)c3)cc2)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H36FN3O4.C2HF3O2/c1-4-15-32-19-23-7-11-27(33-20-23)24-8-5-22(6-9-24)21-34(16-17-37-2)30(36)14-12-28(35)25-10-13-29(38-3)26(31)18-25;3-2(4,5)1(6)7/h5-11,13,18,20,32H,4,12,14-17,19,21H2,1-3H3;(H,6,7)
• InChIKey: GQAPTUXMTFSEJD-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.66
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-4-oxo-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-4-oxo-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid (CID 44536289) is 4-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-4-oxo-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-4-oxo-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-4-oxo-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid is CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)CCC(=O)c3ccc(OC)c(F)c3)cc2)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-4-oxo-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid?

The InChIKey is GQAPTUXMTFSEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4.C2HF3O2/c1-4-15-32-19-23-7-11-27(33-20-23)24-8-5-22(6-9-24)21-34(16-17-37-2)30(36)14-12-28(35)25-10-13-29(38-3)26(31)18-25;3-2(4,5)1(6)7/h5-11,13,18,20,32H,4,12,14-17,19,21H2,1-3H3;(H,6,7).

What are the key properties of 4-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-4-oxo-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid?

4-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-4-oxo-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 635.66 g/mol, XLogP of 5.67, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-4-oxo-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).