N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(5-chloropyrimidin-2-yl)oxy-2-methylpropanamide

C24H25Cl2N3O2 — CID 23404721

About N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(5-chloropyrimidin-2-yl)oxy-2-methylpropanamide

N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(5-chloropyrimidin-2-yl)oxy-2-methylpropanamide (PubChem CID 23404721) has the molecular formula C24H25Cl2N3O2 and a molecular weight of 458.39 g/mol. Its IUPAC name is N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(5-chloropyrimidin-2-yl)oxy-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(5-chloropyrimidin-2-yl)oxy-2-methylpropanamide
• PubChem CID: 23404721
• Molecular Formula: C24H25Cl2N3O2
• Molecular Weight: 458.39 g/mol
• Exact Mass: 457.13
• IUPAC Name: N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(5-chloropyrimidin-2-yl)oxy-2-methylpropanamide
• SMILES: C[C@H](NC(=O)C(C)(C)Oc1ncc(Cl)cn1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
• InChI: InChI=1S/C24H25Cl2N3O2/c1-16(29-22(30)24(2,3)31-23-27-14-20(26)15-28-23)21(18-7-5-4-6-8-18)13-17-9-11-19(25)12-10-17/h4-12,14-16,21H,13H2,1-3H3,(H,29,30)/t16-,21+/m0/s1
• InChIKey: UKXNFPASSFBHCD-HRAATJIYSA-N
• XLogP: 5.47
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.39
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(5-chloropyrimidin-2-yl)oxy-2-methylpropanamide?

The IUPAC name of N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(5-chloropyrimidin-2-yl)oxy-2-methylpropanamide (CID 23404721) is N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(5-chloropyrimidin-2-yl)oxy-2-methylpropanamide.

What is the SMILES notation for N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(5-chloropyrimidin-2-yl)oxy-2-methylpropanamide?

The canonical SMILES for N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(5-chloropyrimidin-2-yl)oxy-2-methylpropanamide is C[C@H](NC(=O)C(C)(C)Oc1ncc(Cl)cn1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1.

What is the InChIKey of N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(5-chloropyrimidin-2-yl)oxy-2-methylpropanamide?

The InChIKey is UKXNFPASSFBHCD-HRAATJIYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O2/c1-16(29-22(30)24(2,3)31-23-27-14-20(26)15-28-23)21(18-7-5-4-6-8-18)13-17-9-11-19(25)12-10-17/h4-12,14-16,21H,13H2,1-3H3,(H,29,30)/t16-,21+/m0/s1.

What are the key properties of N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(5-chloropyrimidin-2-yl)oxy-2-methylpropanamide?

N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(5-chloropyrimidin-2-yl)oxy-2-methylpropanamide has a molecular weight of 458.39 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(5-chloropyrimidin-2-yl)oxy-2-methylpropanamide is sourced from PubChem (CID 23404721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).