3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid

C24H17F3N4O5 — CID 69393288

IUPAC3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc21
InChIInChI=1S/C24H17F3N4O5/c25-24(26,27)15-6-8-17(20(10-15)31(35)36)23(34)29-16-7-9-18-21(11-16)30(13-28-18)19(12-22(32)33)14-4-2-1-3-5-14/h1-11,13,19H,12H2,(H,29,34)(H,32,33)
InChIKeyNYBFCQTUJXMQNS-UHFFFAOYSA-N
MW498.42 g/mol
LogP5.28
Rot. Bonds7

About 3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid

3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid (PubChem CID 69393288) has the molecular formula C24H17F3N4O5 and a molecular weight of 498.42 g/mol. Its IUPAC name is 3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
PubChem CID69393288
Molecular FormulaC24H17F3N4O5
Molecular Weight498.42 g/mol
Exact Mass498.12
IUPAC Name3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc21
InChIInChI=1S/C24H17F3N4O5/c25-24(26,27)15-6-8-17(20(10-15)31(35)36)23(34)29-16-7-9-18-21(11-16)30(13-28-18)19(12-22(32)33)14-4-2-1-3-5-14/h1-11,13,19H,12H2,(H,29,34)(H,32,33)
InChIKeyNYBFCQTUJXMQNS-UHFFFAOYSA-N
XLogP5.28
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.42
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid (CID 69393288) is 3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc21.
What is the InChIKey of 3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The InChIKey is NYBFCQTUJXMQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O5/c25-24(26,27)15-6-8-17(20(10-15)31(35)36)23(34)29-16-7-9-18-21(11-16)30(13-28-18)19(12-22(32)33)14-4-2-1-3-5-14/h1-11,13,19H,12H2,(H,29,34)(H,32,33).
What are the key properties of 3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 498.42 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 69393288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).