methyl-[6-[2-(phenoxycarbamoyl)benzoyl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid

C25H19F3N4O7 — CID 87247266

IUPACmethyl-[6-[2-(phenoxycarbamoyl)benzoyl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)O)c1nc2ccc(C(=O)c3ccccc3C(=O)NOc3ccccc3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H18N4O5.C2HF3O2/c1-27(23(30)31)22-24-18-12-11-14(13-19(18)25-22)20(28)16-9-5-6-10-17(16)21(29)26-32-15-7-3-2-4-8-15;3-2(4,5)1(6)7/h2-13H,1H3,(H,24,25)(H,26,29)(H,30,31);(H,6,7)
InChIKeyOQNMCLMQVLRMOC-UHFFFAOYSA-N
MW544.44 g/mol
LogP4.27
Rot. Bonds6

About methyl-[6-[2-(phenoxycarbamoyl)benzoyl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid

methyl-[6-[2-(phenoxycarbamoyl)benzoyl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 87247266) has the molecular formula C25H19F3N4O7 and a molecular weight of 544.44 g/mol. Its IUPAC name is methyl-[6-[2-(phenoxycarbamoyl)benzoyl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl-[6-[2-(phenoxycarbamoyl)benzoyl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
PubChem CID87247266
Molecular FormulaC25H19F3N4O7
Molecular Weight544.44 g/mol
Exact Mass544.12
IUPAC Namemethyl-[6-[2-(phenoxycarbamoyl)benzoyl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)O)c1nc2ccc(C(=O)c3ccccc3C(=O)NOc3ccccc3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H18N4O5.C2HF3O2/c1-27(23(30)31)22-24-18-12-11-14(13-19(18)25-22)20(28)16-9-5-6-10-17(16)21(29)26-32-15-7-3-2-4-8-15;3-2(4,5)1(6)7/h2-13H,1H3,(H,24,25)(H,26,29)(H,30,31);(H,6,7)
InChIKeyOQNMCLMQVLRMOC-UHFFFAOYSA-N
XLogP4.27
TPSA161.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.44
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl-[6-[2-(phenoxycarbamoyl)benzoyl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl-[6-[2-(phenoxycarbamoyl)benzoyl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl-[6-[2-(phenoxycarbamoyl)benzoyl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid (CID 87247266) is methyl-[6-[2-(phenoxycarbamoyl)benzoyl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl-[6-[2-(phenoxycarbamoyl)benzoyl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl-[6-[2-(phenoxycarbamoyl)benzoyl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid is CN(C(=O)O)c1nc2ccc(C(=O)c3ccccc3C(=O)NOc3ccccc3)cc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl-[6-[2-(phenoxycarbamoyl)benzoyl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OQNMCLMQVLRMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5.C2HF3O2/c1-27(23(30)31)22-24-18-12-11-14(13-19(18)25-22)20(28)16-9-5-6-10-17(16)21(29)26-32-15-7-3-2-4-8-15;3-2(4,5)1(6)7/h2-13H,1H3,(H,24,25)(H,26,29)(H,30,31);(H,6,7).
What are the key properties of methyl-[6-[2-(phenoxycarbamoyl)benzoyl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?
methyl-[6-[2-(phenoxycarbamoyl)benzoyl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 544.44 g/mol, XLogP of 4.27, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[6-[2-(phenoxycarbamoyl)benzoyl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87247266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).