N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-4-nitrobenzamide

C21H14F3N5O4 — CID 24850026

IUPACN-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-4-nitrobenzamide
SMILESCOc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)nc1
InChIInChI=1S/C21H14F3N5O4/c1-33-15-7-8-17-16(10-15)26-20(21(22,23)24)28(17)14-6-9-18(25-11-14)27-19(30)12-2-4-13(5-3-12)29(31)32/h2-11H,1H3,(H,25,27,30)
InChIKeyBXINVCCAASIZJT-UHFFFAOYSA-N
MW457.37 g/mol
LogP4.61
Rot. Bonds5

About N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-4-nitrobenzamide

N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-4-nitrobenzamide (PubChem CID 24850026) has the molecular formula C21H14F3N5O4 and a molecular weight of 457.37 g/mol. Its IUPAC name is N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-4-nitrobenzamide
PubChem CID24850026
Molecular FormulaC21H14F3N5O4
Molecular Weight457.37 g/mol
Exact Mass457.10
IUPAC NameN-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-4-nitrobenzamide
SMILESCOc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)nc1
InChIInChI=1S/C21H14F3N5O4/c1-33-15-7-8-17-16(10-15)26-20(21(22,23)24)28(17)14-6-9-18(25-11-14)27-19(30)12-2-4-13(5-3-12)29(31)32/h2-11H,1H3,(H,25,27,30)
InChIKeyBXINVCCAASIZJT-UHFFFAOYSA-N
XLogP4.61
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 54.61
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'}

Analyze N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-4-nitrobenzamide 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 N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-4-nitrobenzamide?
The IUPAC name of N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-4-nitrobenzamide (CID 24850026) is N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-4-nitrobenzamide.
What is the SMILES notation for N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-4-nitrobenzamide?
The canonical SMILES for N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-4-nitrobenzamide is COc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)nc1.
What is the InChIKey of N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-4-nitrobenzamide?
The InChIKey is BXINVCCAASIZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O4/c1-33-15-7-8-17-16(10-15)26-20(21(22,23)24)28(17)14-6-9-18(25-11-14)27-19(30)12-2-4-13(5-3-12)29(31)32/h2-11H,1H3,(H,25,27,30).
What are the key properties of N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-4-nitrobenzamide?
N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-4-nitrobenzamide has a molecular weight of 457.37 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-2-pyridinyl]-4-nitrobenzamide is sourced from PubChem (CID 24850026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).