(2R)-N-tert-butyl-2-(4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide

C27H29FN6O4 — CID 25310814

About (2R)-N-tert-butyl-2-(4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide

(2R)-N-tert-butyl-2-(4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide (PubChem CID 25310814) has the molecular formula C27H29FN6O4 and a molecular weight of 520.57 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-(4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-(4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide
• PubChem CID: 25310814
• Molecular Formula: C27H29FN6O4
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.22
• IUPAC Name: (2R)-N-tert-butyl-2-(4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C27H29FN6O4/c1-17-6-15-22(38-17)25-30-32-33(31-25)16-23(35)34(20-11-9-19(28)10-12-20)24(26(36)29-27(2,3)4)18-7-13-21(37-5)14-8-18/h6-15,24H,16H2,1-5H3,(H,29,36)/t24-/m1/s1
• InChIKey: XYQJQMJVCFTVBP-XMMPIXPASA-N
• XLogP: 4.08
• TPSA: 115.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-(4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide?

The IUPAC name of (2R)-N-tert-butyl-2-(4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide (CID 25310814) is (2R)-N-tert-butyl-2-(4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-(4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for (2R)-N-tert-butyl-2-(4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide is COc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)c2ccc(F)cc2)cc1.

What is the InChIKey of (2R)-N-tert-butyl-2-(4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide?

The InChIKey is XYQJQMJVCFTVBP-XMMPIXPASA-N. The full InChI is InChI=1S/C27H29FN6O4/c1-17-6-15-22(38-17)25-30-32-33(31-25)16-23(35)34(20-11-9-19(28)10-12-20)24(26(36)29-27(2,3)4)18-7-13-21(37-5)14-8-18/h6-15,24H,16H2,1-5H3,(H,29,36)/t24-/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-(4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide?

(2R)-N-tert-butyl-2-(4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide has a molecular weight of 520.57 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-(4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 25310814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).