2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-N-(3-methylbutyl)propanamide

C23H26ClFN6O2 — CID 3179396

About 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-N-(3-methylbutyl)propanamide

2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-N-(3-methylbutyl)propanamide (PubChem CID 3179396) has the molecular formula C23H26ClFN6O2 and a molecular weight of 472.95 g/mol. Its IUPAC name is 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-N-(3-methylbutyl)propanamide.

Molecular Properties

• Compound Name: 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-N-(3-methylbutyl)propanamide
• PubChem CID: 3179396
• Molecular Formula: C23H26ClFN6O2
• Molecular Weight: 472.95 g/mol
• Exact Mass: 472.18
• IUPAC Name: 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-N-(3-methylbutyl)propanamide
• SMILES: CC(C)CCNC(=O)C(C)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccccc1F
• InChI: InChI=1S/C23H26ClFN6O2/c1-15(2)12-13-26-23(33)16(3)31(20-7-5-4-6-19(20)25)21(32)14-30-28-22(27-29-30)17-8-10-18(24)11-9-17/h4-11,15-16H,12-14H2,1-3H3,(H,26,33)
• InChIKey: SXAQQVLTLRUXMH-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.95
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-N-(3-methylbutyl)propanamide?

The IUPAC name of 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-N-(3-methylbutyl)propanamide (CID 3179396) is 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-N-(3-methylbutyl)propanamide.

What is the SMILES notation for 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-N-(3-methylbutyl)propanamide?

The canonical SMILES for 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-N-(3-methylbutyl)propanamide is CC(C)CCNC(=O)C(C)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccccc1F.

What is the InChIKey of 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-N-(3-methylbutyl)propanamide?

The InChIKey is SXAQQVLTLRUXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN6O2/c1-15(2)12-13-26-23(33)16(3)31(20-7-5-4-6-19(20)25)21(32)14-30-28-22(27-29-30)17-8-10-18(24)11-9-17/h4-11,15-16H,12-14H2,1-3H3,(H,26,33).

What are the key properties of 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-N-(3-methylbutyl)propanamide?

2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-N-(3-methylbutyl)propanamide has a molecular weight of 472.95 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2-fluoroanilino)-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 3179396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).