3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide

C24H23ClFN7O2 — CID 18348841

About 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide

3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide (PubChem CID 18348841) has the molecular formula C24H23ClFN7O2 and a molecular weight of 495.95 g/mol. Its IUPAC name is 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide
• PubChem CID: 18348841
• Molecular Formula: C24H23ClFN7O2
• Molecular Weight: 495.95 g/mol
• Exact Mass: 495.16
• IUPAC Name: 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide
• SMILES: O=C(c1cc(Cl)cc(OCCNc2ccncc2)c1)N(CCCn1ncnn1)c1ccc(F)cc1
• InChI: InChI=1S/C24H23ClFN7O2/c25-19-14-18(15-23(16-19)35-13-10-28-21-6-8-27-9-7-21)24(34)32(22-4-2-20(26)3-5-22)11-1-12-33-30-17-29-31-33/h2-9,14-17H,1,10-13H2,(H,27,28)
• InChIKey: ZKLPAIPQBLEIMP-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.95
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide?

The IUPAC name of 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide (CID 18348841) is 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide.

What is the SMILES notation for 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide?

The canonical SMILES for 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide is O=C(c1cc(Cl)cc(OCCNc2ccncc2)c1)N(CCCn1ncnn1)c1ccc(F)cc1.

What is the InChIKey of 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide?

The InChIKey is ZKLPAIPQBLEIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O2/c25-19-14-18(15-23(16-19)35-13-10-28-21-6-8-27-9-7-21)24(34)32(22-4-2-20(26)3-5-22)11-1-12-33-30-17-29-31-33/h2-9,14-17H,1,10-13H2,(H,27,28).

What are the key properties of 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide?

3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide has a molecular weight of 495.95 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(tetrazol-2-yl)propyl]benzamide is sourced from PubChem (CID 18348841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).