3-(bromomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-pyrrolidin-1-ylbenzamide

C23H26BrFN2O — CID 146457150

About 3-(bromomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-pyrrolidin-1-ylbenzamide

3-(bromomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-pyrrolidin-1-ylbenzamide (PubChem CID 146457150) has the molecular formula C23H26BrFN2O and a molecular weight of 445.38 g/mol. Its IUPAC name is 3-(bromomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: 3-(bromomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-pyrrolidin-1-ylbenzamide
• PubChem CID: 146457150
• Molecular Formula: C23H26BrFN2O
• Molecular Weight: 445.38 g/mol
• Exact Mass: 444.12
• IUPAC Name: 3-(bromomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-pyrrolidin-1-ylbenzamide
• SMILES: Cc1cc([C@@H](NC(=O)c2cc(CBr)cc(N3CCCC3)c2)C2CC2)ccc1F
• InChI: InChI=1S/C23H26BrFN2O/c1-15-10-18(6-7-21(15)25)22(17-4-5-17)26-23(28)19-11-16(14-24)12-20(13-19)27-8-2-3-9-27/h6-7,10-13,17,22H,2-5,8-9,14H2,1H3,(H,26,28)/t22-/m0/s1
• InChIKey: DERIWJQKXAGMPJ-QFIPXVFZSA-N
• XLogP: 5.51
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.38
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-pyrrolidin-1-ylbenzamide?

The IUPAC name of 3-(bromomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-pyrrolidin-1-ylbenzamide (CID 146457150) is 3-(bromomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for 3-(bromomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-pyrrolidin-1-ylbenzamide?

The canonical SMILES for 3-(bromomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-pyrrolidin-1-ylbenzamide is Cc1cc([C@@H](NC(=O)c2cc(CBr)cc(N3CCCC3)c2)C2CC2)ccc1F.

What is the InChIKey of 3-(bromomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-pyrrolidin-1-ylbenzamide?

The InChIKey is DERIWJQKXAGMPJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H26BrFN2O/c1-15-10-18(6-7-21(15)25)22(17-4-5-17)26-23(28)19-11-16(14-24)12-20(13-19)27-8-2-3-9-27/h6-7,10-13,17,22H,2-5,8-9,14H2,1H3,(H,26,28)/t22-/m0/s1.

What are the key properties of 3-(bromomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-pyrrolidin-1-ylbenzamide?

3-(bromomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-pyrrolidin-1-ylbenzamide has a molecular weight of 445.38 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(bromomethyl)-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 146457150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).