N-tert-butyl-2-[3-(diethylamino)propyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide

C27H38FN7O3 — CID 3174586

About N-tert-butyl-2-[3-(diethylamino)propyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide

N-tert-butyl-2-[3-(diethylamino)propyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide (PubChem CID 3174586) has the molecular formula C27H38FN7O3 and a molecular weight of 527.65 g/mol. Its IUPAC name is N-tert-butyl-2-[3-(diethylamino)propyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[3-(diethylamino)propyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide
• PubChem CID: 3174586
• Molecular Formula: C27H38FN7O3
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.30
• IUPAC Name: N-tert-butyl-2-[3-(diethylamino)propyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide
• SMILES: CCN(CC)CCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C(C(=O)NC(C)(C)C)c1ccc(F)cc1
• InChI: InChI=1S/C27H38FN7O3/c1-7-33(8-2)16-9-17-34(23(36)18-35-31-25(30-32-35)22-15-10-19(3)38-22)24(26(37)29-27(4,5)6)20-11-13-21(28)14-12-20/h10-15,24H,7-9,16-18H2,1-6H3,(H,29,37)
• InChIKey: AYCMGGQZBZGDFG-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-(diethylamino)propyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-tert-butyl-2-[3-(diethylamino)propyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide (CID 3174586) is N-tert-butyl-2-[3-(diethylamino)propyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-tert-butyl-2-[3-(diethylamino)propyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-tert-butyl-2-[3-(diethylamino)propyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide is CCN(CC)CCCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C(C(=O)NC(C)(C)C)c1ccc(F)cc1.

What is the InChIKey of N-tert-butyl-2-[3-(diethylamino)propyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide?

The InChIKey is AYCMGGQZBZGDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN7O3/c1-7-33(8-2)16-9-17-34(23(36)18-35-31-25(30-32-35)22-15-10-19(3)38-22)24(26(37)29-27(4,5)6)20-11-13-21(28)14-12-20/h10-15,24H,7-9,16-18H2,1-6H3,(H,29,37).

What are the key properties of N-tert-butyl-2-[3-(diethylamino)propyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide?

N-tert-butyl-2-[3-(diethylamino)propyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide has a molecular weight of 527.65 g/mol, XLogP of 3.60, 12 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-(diethylamino)propyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3174586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).