N-[(2S)-1-[4-(2-acetyl-1-ethylimidazol-4-yl)phenyl]-3-[(2-hydroxyacetyl)amino]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C28H30ClF3N4O5 — CID 11556162

About N-[(2S)-1-[4-(2-acetyl-1-ethylimidazol-4-yl)phenyl]-3-[(2-hydroxyacetyl)amino]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

N-[(2S)-1-[4-(2-acetyl-1-ethylimidazol-4-yl)phenyl]-3-[(2-hydroxyacetyl)amino]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 11556162) has the molecular formula C28H30ClF3N4O5 and a molecular weight of 595.02 g/mol. Its IUPAC name is N-[(2S)-1-[4-(2-acetyl-1-ethylimidazol-4-yl)phenyl]-3-[(2-hydroxyacetyl)amino]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-(2-acetyl-1-ethylimidazol-4-yl)phenyl]-3-[(2-hydroxyacetyl)amino]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• PubChem CID: 11556162
• Molecular Formula: C28H30ClF3N4O5
• Molecular Weight: 595.02 g/mol
• Exact Mass: 594.19
• IUPAC Name: N-[(2S)-1-[4-(2-acetyl-1-ethylimidazol-4-yl)phenyl]-3-[(2-hydroxyacetyl)amino]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
• SMILES: CCn1cc(-c2ccc(C[C@@H](CNC(=O)CO)NC(=O)c3ccc(O[C@H](C)C(F)(F)F)c(Cl)c3)cc2)nc1C(C)=O
• InChI: InChI=1S/C28H30ClF3N4O5/c1-4-36-14-23(35-26(36)16(2)38)19-7-5-18(6-8-19)11-21(13-33-25(39)15-37)34-27(40)20-9-10-24(22(29)12-20)41-17(3)28(30,31)32/h5-10,12,14,17,21,37H,4,11,13,15H2,1-3H3,(H,33,39)(H,34,40)/t17-,21+/m1/s1
• InChIKey: ANEGPWFRDPHJER-UTKZUKDTSA-N
• XLogP: 4.21
• TPSA: 122.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.02
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(2-acetyl-1-ethylimidazol-4-yl)phenyl]-3-[(2-hydroxyacetyl)amino]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The IUPAC name of N-[(2S)-1-[4-(2-acetyl-1-ethylimidazol-4-yl)phenyl]-3-[(2-hydroxyacetyl)amino]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 11556162) is N-[(2S)-1-[4-(2-acetyl-1-ethylimidazol-4-yl)phenyl]-3-[(2-hydroxyacetyl)amino]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

What is the SMILES notation for N-[(2S)-1-[4-(2-acetyl-1-ethylimidazol-4-yl)phenyl]-3-[(2-hydroxyacetyl)amino]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The canonical SMILES for N-[(2S)-1-[4-(2-acetyl-1-ethylimidazol-4-yl)phenyl]-3-[(2-hydroxyacetyl)amino]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is CCn1cc(-c2ccc(C[C@@H](CNC(=O)CO)NC(=O)c3ccc(O[C@H](C)C(F)(F)F)c(Cl)c3)cc2)nc1C(C)=O.

What is the InChIKey of N-[(2S)-1-[4-(2-acetyl-1-ethylimidazol-4-yl)phenyl]-3-[(2-hydroxyacetyl)amino]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

The InChIKey is ANEGPWFRDPHJER-UTKZUKDTSA-N. The full InChI is InChI=1S/C28H30ClF3N4O5/c1-4-36-14-23(35-26(36)16(2)38)19-7-5-18(6-8-19)11-21(13-33-25(39)15-37)34-27(40)20-9-10-24(22(29)12-20)41-17(3)28(30,31)32/h5-10,12,14,17,21,37H,4,11,13,15H2,1-3H3,(H,33,39)(H,34,40)/t17-,21+/m1/s1.

What are the key properties of N-[(2S)-1-[4-(2-acetyl-1-ethylimidazol-4-yl)phenyl]-3-[(2-hydroxyacetyl)amino]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?

N-[(2S)-1-[4-(2-acetyl-1-ethylimidazol-4-yl)phenyl]-3-[(2-hydroxyacetyl)amino]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 595.02 g/mol, XLogP of 4.21, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-(2-acetyl-1-ethylimidazol-4-yl)phenyl]-3-[(2-hydroxyacetyl)amino]propan-2-yl]-3-chloro-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 11556162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).