N-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide

C24H23FN4O3 — CID 75399375

About N-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide

N-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide (PubChem CID 75399375) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is N-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide.

Molecular Properties

• Compound Name: N-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
• PubChem CID: 75399375
• Molecular Formula: C24H23FN4O3
• Molecular Weight: 434.47 g/mol
• Exact Mass: 434.18
• IUPAC Name: N-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
• SMILES: CC(Nc1ccc(C(=O)NC2CCCc3ccc(F)cc32)cc1[N+](=O)[O-])c1ccccn1
• InChI: InChI=1S/C24H23FN4O3/c1-15(20-6-2-3-12-26-20)27-22-11-9-17(13-23(22)29(31)32)24(30)28-21-7-4-5-16-8-10-18(25)14-19(16)21/h2-3,6,8-15,21,27H,4-5,7H2,1H3,(H,28,30)
• InChIKey: XITTYGFZRBGCNP-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 97.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.47
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide?

The IUPAC name of N-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide (CID 75399375) is N-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide.

What is the SMILES notation for N-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide?

The canonical SMILES for N-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide is CC(Nc1ccc(C(=O)NC2CCCc3ccc(F)cc32)cc1[N+](=O)[O-])c1ccccn1.

What is the InChIKey of N-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide?

The InChIKey is XITTYGFZRBGCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O3/c1-15(20-6-2-3-12-26-20)27-22-11-9-17(13-23(22)29(31)32)24(30)28-21-7-4-5-16-8-10-18(25)14-19(16)21/h2-3,6,8-15,21,27H,4-5,7H2,1H3,(H,28,30).

What are the key properties of N-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide?

N-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide has a molecular weight of 434.47 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide is sourced from PubChem (CID 75399375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).