(2S)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide

C24H24ClFN6O4 — CID 25311025

About (2S)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide

(2S)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide (PubChem CID 25311025) has the molecular formula C24H24ClFN6O4 and a molecular weight of 514.95 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide
• PubChem CID: 25311025
• Molecular Formula: C24H24ClFN6O4
• Molecular Weight: 514.95 g/mol
• Exact Mass: 514.15
• IUPAC Name: (2S)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide
• SMILES: Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)c(Cl)c3)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1
• InChI: InChI=1S/C24H24ClFN6O4/c1-14-7-10-19(36-14)22-28-30-31(29-22)13-20(33)32(15-8-9-17(26)16(25)12-15)21(18-6-5-11-35-18)23(34)27-24(2,3)4/h5-12,21H,13H2,1-4H3,(H,27,34)/t21-/m0/s1
• InChIKey: UZFJNXQSSPXOIQ-NRFANRHFSA-N
• XLogP: 4.32
• TPSA: 119.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.95
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide?

The IUPAC name of (2S)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide (CID 25311025) is (2S)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide.

What is the SMILES notation for (2S)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide?

The canonical SMILES for (2S)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide is Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)c(Cl)c3)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1.

What is the InChIKey of (2S)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide?

The InChIKey is UZFJNXQSSPXOIQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24ClFN6O4/c1-14-7-10-19(36-14)22-28-30-31(29-22)13-20(33)32(15-8-9-17(26)16(25)12-15)21(18-6-5-11-35-18)23(34)27-24(2,3)4/h5-12,21H,13H2,1-4H3,(H,27,34)/t21-/m0/s1.

What are the key properties of (2S)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide?

(2S)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide has a molecular weight of 514.95 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide is sourced from PubChem (CID 25311025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).