[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(benzylamino)-3-nitrobenzoate

C23H18F2N4O4 — CID 16625176

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(benzylamino)-3-nitrobenzoate
SMILESO=C(OCc1nc2ccccc2n1C(F)F)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H18F2N4O4/c24-23(25)28-19-9-5-4-8-18(19)27-21(28)14-33-22(30)16-10-11-17(20(12-16)29(31)32)26-13-15-6-2-1-3-7-15/h1-12,23,26H,13-14H2
InChIKeyGLEIJFKBLPGCPT-UHFFFAOYSA-N
MW452.42 g/mol
LogP5.31
Rot. Bonds8

About [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(benzylamino)-3-nitrobenzoate

[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(benzylamino)-3-nitrobenzoate (PubChem CID 16625176) has the molecular formula C23H18F2N4O4 and a molecular weight of 452.42 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(benzylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(benzylamino)-3-nitrobenzoate
PubChem CID16625176
Molecular FormulaC23H18F2N4O4
Molecular Weight452.42 g/mol
Exact Mass452.13
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(benzylamino)-3-nitrobenzoate
SMILESO=C(OCc1nc2ccccc2n1C(F)F)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H18F2N4O4/c24-23(25)28-19-9-5-4-8-18(19)27-21(28)14-33-22(30)16-10-11-17(20(12-16)29(31)32)26-13-15-6-2-1-3-7-15/h1-12,23,26H,13-14H2
InChIKeyGLEIJFKBLPGCPT-UHFFFAOYSA-N
XLogP5.31
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(benzylamino)-3-nitrobenzoate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(benzylamino)-3-nitrobenzoate (CID 16625176) is [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(benzylamino)-3-nitrobenzoate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(benzylamino)-3-nitrobenzoate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(benzylamino)-3-nitrobenzoate is O=C(OCc1nc2ccccc2n1C(F)F)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(benzylamino)-3-nitrobenzoate?
The InChIKey is GLEIJFKBLPGCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O4/c24-23(25)28-19-9-5-4-8-18(19)27-21(28)14-33-22(30)16-10-11-17(20(12-16)29(31)32)26-13-15-6-2-1-3-7-15/h1-12,23,26H,13-14H2.
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(benzylamino)-3-nitrobenzoate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(benzylamino)-3-nitrobenzoate has a molecular weight of 452.42 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(benzylamino)-3-nitrobenzoate is sourced from PubChem (CID 16625176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).