1-[4-[(3-fluoropyridine-4-carbonyl)amino]phenyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl azide

C21H11F4N7O2 — CID 143549955

IUPAC1-[4-[(3-fluoropyridine-4-carbonyl)amino]phenyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl azide
SMILES[N-]=[N+]=NC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc(NC(=O)c2ccncc2F)cc1
InChIInChI=1S/C21H11F4N7O2/c22-15-10-27-8-7-14(15)19(34)28-12-2-4-13(5-3-12)32-17-6-1-11(18(33)30-31-26)9-16(17)29-20(32)21(23,24)25/h1-10H,(H,28,34)
InChIKeyUUAOUFCGNLEQLF-UHFFFAOYSA-N
MW469.36 g/mol
LogP5.28
Rot. Bonds4

About 1-[4-[(3-fluoropyridine-4-carbonyl)amino]phenyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl azide

1-[4-[(3-fluoropyridine-4-carbonyl)amino]phenyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl azide (PubChem CID 143549955) has the molecular formula C21H11F4N7O2 and a molecular weight of 469.36 g/mol. Its IUPAC name is 1-[4-[(3-fluoropyridine-4-carbonyl)amino]phenyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl azide.

Molecular Properties

Compound Name1-[4-[(3-fluoropyridine-4-carbonyl)amino]phenyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl azide
PubChem CID143549955
Molecular FormulaC21H11F4N7O2
Molecular Weight469.36 g/mol
Exact Mass469.09
IUPAC Name1-[4-[(3-fluoropyridine-4-carbonyl)amino]phenyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl azide
SMILES[N-]=[N+]=NC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc(NC(=O)c2ccncc2F)cc1
InChIInChI=1S/C21H11F4N7O2/c22-15-10-27-8-7-14(15)19(34)28-12-2-4-13(5-3-12)32-17-6-1-11(18(33)30-31-26)9-16(17)29-20(32)21(23,24)25/h1-10H,(H,28,34)
InChIKeyUUAOUFCGNLEQLF-UHFFFAOYSA-N
XLogP5.28
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.36
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluoropyridine-4-carbonyl)amino]phenyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl azide?
The IUPAC name of 1-[4-[(3-fluoropyridine-4-carbonyl)amino]phenyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl azide (CID 143549955) is 1-[4-[(3-fluoropyridine-4-carbonyl)amino]phenyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl azide.
What is the SMILES notation for 1-[4-[(3-fluoropyridine-4-carbonyl)amino]phenyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl azide?
The canonical SMILES for 1-[4-[(3-fluoropyridine-4-carbonyl)amino]phenyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl azide is [N-]=[N+]=NC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc(NC(=O)c2ccncc2F)cc1.
What is the InChIKey of 1-[4-[(3-fluoropyridine-4-carbonyl)amino]phenyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl azide?
The InChIKey is UUAOUFCGNLEQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F4N7O2/c22-15-10-27-8-7-14(15)19(34)28-12-2-4-13(5-3-12)32-17-6-1-11(18(33)30-31-26)9-16(17)29-20(32)21(23,24)25/h1-10H,(H,28,34).
What are the key properties of 1-[4-[(3-fluoropyridine-4-carbonyl)amino]phenyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl azide?
1-[4-[(3-fluoropyridine-4-carbonyl)amino]phenyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl azide has a molecular weight of 469.36 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluoropyridine-4-carbonyl)amino]phenyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl azide is sourced from PubChem (CID 143549955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).