N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide

C24H26ClFN2O — CID 7271486

About N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide (PubChem CID 7271486) has the molecular formula C24H26ClFN2O and a molecular weight of 412.94 g/mol. Its IUPAC name is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide
• PubChem CID: 7271486
• Molecular Formula: C24H26ClFN2O
• Molecular Weight: 412.94 g/mol
• Exact Mass: 412.17
• IUPAC Name: N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide
• SMILES: CC(C)[C@H](C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1ccccc1F
• InChI: InChI=1S/C24H26ClFN2O/c1-17(2)18(3)28(24(29)22-11-4-5-12-23(22)26)16-21-10-7-13-27(21)15-19-8-6-9-20(25)14-19/h4-14,17-18H,15-16H2,1-3H3/t18-/m0/s1
• InChIKey: ZESQFNMVPGRKGP-SFHVURJKSA-N
• XLogP: 6.02
• TPSA: 25.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.94
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide?

The IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide (CID 7271486) is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide.

What is the SMILES notation for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide?

The canonical SMILES for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide is CC(C)[C@H](C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1ccccc1F.

What is the InChIKey of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide?

The InChIKey is ZESQFNMVPGRKGP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26ClFN2O/c1-17(2)18(3)28(24(29)22-11-4-5-12-23(22)26)16-21-10-7-13-27(21)15-19-8-6-9-20(25)14-19/h4-14,17-18H,15-16H2,1-3H3/t18-/m0/s1.

What are the key properties of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide?

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide has a molecular weight of 412.94 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-fluoro-N-[(2S)-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 7271486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).