N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylbenzamide

C27H26F3N5O3 — CID 66658202

About N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylbenzamide

N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylbenzamide (PubChem CID 66658202) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylbenzamide
• PubChem CID: 66658202
• Molecular Formula: C27H26F3N5O3
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.20
• IUPAC Name: N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylbenzamide
• SMILES: CC(C)c1ccc(C(=O)NC(c2ccc(C(F)(F)F)cc2)C(O)C(=O)Nc2ccc3nc(N)[nH]c3c2)cc1
• InChI: InChI=1S/C27H26F3N5O3/c1-14(2)15-3-5-17(6-4-15)24(37)35-22(16-7-9-18(10-8-16)27(28,29)30)23(36)25(38)32-19-11-12-20-21(13-19)34-26(31)33-20/h3-14,22-23,36H,1-2H3,(H,32,38)(H,35,37)(H3,31,33,34)
• InChIKey: GARKXZZTZMMTKN-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 133.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylbenzamide?

The IUPAC name of N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylbenzamide (CID 66658202) is N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylbenzamide.

What is the SMILES notation for N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylbenzamide?

The canonical SMILES for N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)NC(c2ccc(C(F)(F)F)cc2)C(O)C(=O)Nc2ccc3nc(N)[nH]c3c2)cc1.

What is the InChIKey of N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylbenzamide?

The InChIKey is GARKXZZTZMMTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c1-14(2)15-3-5-17(6-4-15)24(37)35-22(16-7-9-18(10-8-16)27(28,29)30)23(36)25(38)32-19-11-12-20-21(13-19)34-26(31)33-20/h3-14,22-23,36H,1-2H3,(H,32,38)(H,35,37)(H3,31,33,34).

What are the key properties of N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylbenzamide?

N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylbenzamide has a molecular weight of 525.53 g/mol, XLogP of 4.76, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-amino-3H-benzimidazol-5-yl)amino]-2-hydroxy-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 66658202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).