(2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C28H25Cl2FN6O3 — CID 1153972

About (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

(2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 1153972) has the molecular formula C28H25Cl2FN6O3 and a molecular weight of 583.45 g/mol. Its IUPAC name is (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 1153972
• Molecular Formula: C28H25Cl2FN6O3
• Molecular Weight: 583.45 g/mol
• Exact Mass: 582.13
• IUPAC Name: (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1
• InChI: InChI=1S/C28H25Cl2FN6O3/c29-20-7-3-19(4-8-20)27-33-35-36(34-27)17-25(38)37(23-13-9-21(30)10-14-23)26(18-5-11-22(31)12-6-18)28(39)32-16-24-2-1-15-40-24/h3-14,24,26H,1-2,15-17H2,(H,32,39)/t24-,26+/m0/s1
• InChIKey: QIWOMKKSRIXABS-AZGAKELHSA-N
• XLogP: 4.86
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.45
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 1153972) is (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is O=C(NC[C@@H]1CCCO1)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1.

What is the InChIKey of (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The InChIKey is QIWOMKKSRIXABS-AZGAKELHSA-N. The full InChI is InChI=1S/C28H25Cl2FN6O3/c29-20-7-3-19(4-8-20)27-33-35-36(34-27)17-25(38)37(23-13-9-21(30)10-14-23)26(18-5-11-22(31)12-6-18)28(39)32-16-24-2-1-15-40-24/h3-14,24,26H,1-2,15-17H2,(H,32,39)/t24-,26+/m0/s1.

What are the key properties of (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

(2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 583.45 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 1153972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).