4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

C29H32F2N2O — CID 98705700

About 4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 98705700) has the molecular formula C29H32F2N2O and a molecular weight of 462.58 g/mol. Its IUPAC name is 4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
• PubChem CID: 98705700
• Molecular Formula: C29H32F2N2O
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.25
• IUPAC Name: 4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
• SMILES: Cc1ccccc1[C@H]1CN(Cc2ccccc2F)C[C@H]1CN(C(=O)c1ccc(F)cc1)C(C)C
• InChI: InChI=1S/C29H32F2N2O/c1-20(2)33(29(34)22-12-14-25(30)15-13-22)18-24-17-32(16-23-9-5-7-11-28(23)31)19-27(24)26-10-6-4-8-21(26)3/h4-15,20,24,27H,16-19H2,1-3H3/t24-,27-/m0/s1
• InChIKey: MJQANANUZJIAJD-IGKIAQTJSA-N
• XLogP: 6.04
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?

The IUPAC name of 4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 98705700) is 4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is Cc1ccccc1[C@H]1CN(Cc2ccccc2F)C[C@H]1CN(C(=O)c1ccc(F)cc1)C(C)C.

What is the InChIKey of 4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?

The InChIKey is MJQANANUZJIAJD-IGKIAQTJSA-N. The full InChI is InChI=1S/C29H32F2N2O/c1-20(2)33(29(34)22-12-14-25(30)15-13-22)18-24-17-32(16-23-9-5-7-11-28(23)31)19-27(24)26-10-6-4-8-21(26)3/h4-15,20,24,27H,16-19H2,1-3H3/t24-,27-/m0/s1.

What are the key properties of 4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?

4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 462.58 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 98705700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).