N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)acetamide

C30H33FN6O4 — CID 3179057

About N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)acetamide

N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)acetamide (PubChem CID 3179057) has the molecular formula C30H33FN6O4 and a molecular weight of 560.63 g/mol. Its IUPAC name is N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)acetamide
• PubChem CID: 3179057
• Molecular Formula: C30H33FN6O4
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.25
• IUPAC Name: N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)acetamide
• SMILES: COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c2cccc(C)c2)cc1OC
• InChI: InChI=1S/C30H33FN6O4/c1-19-8-7-9-23(16-19)37(26(38)18-36-34-28(33-35-36)20-10-13-22(31)14-11-20)27(29(39)32-30(2,3)4)21-12-15-24(40-5)25(17-21)41-6/h7-17,27H,18H2,1-6H3,(H,32,39)
• InChIKey: WQBQBCSHKRRZCW-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)acetamide?

The IUPAC name of N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)acetamide (CID 3179057) is N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)acetamide.

What is the SMILES notation for N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)acetamide?

The canonical SMILES for N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)acetamide is COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c2cccc(C)c2)cc1OC.

What is the InChIKey of N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)acetamide?

The InChIKey is WQBQBCSHKRRZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O4/c1-19-8-7-9-23(16-19)37(26(38)18-36-34-28(33-35-36)20-10-13-22(31)14-11-20)27(29(39)32-30(2,3)4)21-12-15-24(40-5)25(17-21)41-6/h7-17,27H,18H2,1-6H3,(H,32,39).

What are the key properties of N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)acetamide?

N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)acetamide has a molecular weight of 560.63 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)acetamide is sourced from PubChem (CID 3179057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).