4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide

C30H35FN2O3 — CID 42864102

About 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide

4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 42864102) has the molecular formula C30H35FN2O3 and a molecular weight of 490.62 g/mol. Its IUPAC name is 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
• PubChem CID: 42864102
• Molecular Formula: C30H35FN2O3
• Molecular Weight: 490.62 g/mol
• Exact Mass: 490.26
• IUPAC Name: 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
• SMILES: COc1ccc(C2CN(Cc3ccccc3O)CC2CN(CC(C)C)C(=O)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C30H35FN2O3/c1-21(2)16-33(30(35)23-8-12-26(31)13-9-23)19-25-18-32(17-24-6-4-5-7-29(24)34)20-28(25)22-10-14-27(36-3)15-11-22/h4-15,21,25,28,34H,16-20H2,1-3H3
• InChIKey: YVDRVFMQUVGUFU-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?

The IUPAC name of 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (CID 42864102) is 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.

What is the SMILES notation for 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?

The canonical SMILES for 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is COc1ccc(C2CN(Cc3ccccc3O)CC2CN(CC(C)C)C(=O)c2ccc(F)cc2)cc1.

What is the InChIKey of 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?

The InChIKey is YVDRVFMQUVGUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O3/c1-21(2)16-33(30(35)23-8-12-26(31)13-9-23)19-25-18-32(17-24-6-4-5-7-29(24)34)20-28(25)22-10-14-27(36-3)15-11-22/h4-15,21,25,28,34H,16-20H2,1-3H3.

What are the key properties of 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?

4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 490.62 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[[1-[(2-hydroxyphenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42864102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).