N-[4-[5-methoxy-2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]phenyl]-2-nitrobenzamide

C23H17F3N4O4 — CID 143205821

IUPACN-[4-[5-methoxy-2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]phenyl]-2-nitrobenzamide
SMILESCOc1ccc2c(c1)nc(CC(F)(F)F)n2-c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H17F3N4O4/c1-34-16-10-11-20-18(12-16)28-21(13-23(24,25)26)29(20)15-8-6-14(7-9-15)27-22(31)17-4-2-3-5-19(17)30(32)33/h2-12H,13H2,1H3,(H,27,31)
InChIKeyKLHKLWYYFKSMJG-UHFFFAOYSA-N
MW470.41 g/mol
LogP5.30
Rot. Bonds6

About N-[4-[5-methoxy-2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]phenyl]-2-nitrobenzamide

N-[4-[5-methoxy-2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]phenyl]-2-nitrobenzamide (PubChem CID 143205821) has the molecular formula C23H17F3N4O4 and a molecular weight of 470.41 g/mol. Its IUPAC name is N-[4-[5-methoxy-2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[5-methoxy-2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]phenyl]-2-nitrobenzamide
PubChem CID143205821
Molecular FormulaC23H17F3N4O4
Molecular Weight470.41 g/mol
Exact Mass470.12
IUPAC NameN-[4-[5-methoxy-2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]phenyl]-2-nitrobenzamide
SMILESCOc1ccc2c(c1)nc(CC(F)(F)F)n2-c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H17F3N4O4/c1-34-16-10-11-20-18(12-16)28-21(13-23(24,25)26)29(20)15-8-6-14(7-9-15)27-22(31)17-4-2-3-5-19(17)30(32)33/h2-12H,13H2,1H3,(H,27,31)
InChIKeyKLHKLWYYFKSMJG-UHFFFAOYSA-N
XLogP5.30
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.41
LogP ≤ 55.30
H-Bond Donors ≤ 51
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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Related Compounds

5-methoxy-N-[4-[(5-methoxy-2-nitrobenzoyl)amino]phenyl]-2-nitrobenzamide
CID 131864696
3-methoxy-N-[4-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide
CID 11619091
2-nitro-N-[4-[4-[(2-nitrobenzoyl)amino]phenoxy]phenyl]benzamide
CID 2832157
N-(4-ethoxyphenyl)-2-nitrobenzamide
CID 711444
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-nitrobenzamide
CID 121032274
N-[4-(2,5-dimethoxybenzimidazol-1-yl)phenyl]-5-fluoro-4-methylpyridine-3-carboxamide
CID 70978178
N-(4-fluorophenyl)-5-methoxy-2-nitrobenzamide
CID 47844867
N-[2-[(2-methylimidazol-1-yl)methyl]-1-propylbenzimidazol-5-yl]-2-nitrobenzamide
CID 46263429
2-fluoro-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide
CID 151332442
2-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17050169
N-[4-(2-methylpropoxy)phenyl]-2-nitrobenzamide
CID 4940473
N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17104372

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-methoxy-2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]phenyl]-2-nitrobenzamide?
The IUPAC name of N-[4-[5-methoxy-2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]phenyl]-2-nitrobenzamide (CID 143205821) is N-[4-[5-methoxy-2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-[5-methoxy-2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[4-[5-methoxy-2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]phenyl]-2-nitrobenzamide is COc1ccc2c(c1)nc(CC(F)(F)F)n2-c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[5-methoxy-2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]phenyl]-2-nitrobenzamide?
The InChIKey is KLHKLWYYFKSMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O4/c1-34-16-10-11-20-18(12-16)28-21(13-23(24,25)26)29(20)15-8-6-14(7-9-15)27-22(31)17-4-2-3-5-19(17)30(32)33/h2-12H,13H2,1H3,(H,27,31).
What are the key properties of N-[4-[5-methoxy-2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]phenyl]-2-nitrobenzamide?
N-[4-[5-methoxy-2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]phenyl]-2-nitrobenzamide has a molecular weight of 470.41 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-methoxy-2-(2,2,2-trifluoroethyl)benzimidazol-1-yl]phenyl]-2-nitrobenzamide is sourced from PubChem (CID 143205821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).