N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine

C28H20ClF4N5O2 — CID 66814790

IUPACN-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine
SMILESCc1ccc2[nH]c(NC(Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)nc2c1[N+](=O)[O-]
InChIInChI=1S/C28H20ClF4N5O2/c1-16-7-9-22-24(25(16)38(39)40)36-26(35-22)37-27(14-17-5-3-2-4-6-17,23-10-8-20(29)15-34-23)18-11-19(28(31,32)33)13-21(30)12-18/h2-13,15H,14H2,1H3,(H2,35,36,37)
InChIKeyGTWVJMYOHJIYTO-UHFFFAOYSA-N
MW569.95 g/mol
LogP7.58
Rot. Bonds7

About N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine

N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine (PubChem CID 66814790) has the molecular formula C28H20ClF4N5O2 and a molecular weight of 569.95 g/mol. Its IUPAC name is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine
PubChem CID66814790
Molecular FormulaC28H20ClF4N5O2
Molecular Weight569.95 g/mol
Exact Mass569.12
IUPAC NameN-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine
SMILESCc1ccc2[nH]c(NC(Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)nc2c1[N+](=O)[O-]
InChIInChI=1S/C28H20ClF4N5O2/c1-16-7-9-22-24(25(16)38(39)40)36-26(35-22)37-27(14-17-5-3-2-4-6-17,23-10-8-20(29)15-34-23)18-11-19(28(31,32)33)13-21(30)12-18/h2-13,15H,14H2,1H3,(H2,35,36,37)
InChIKeyGTWVJMYOHJIYTO-UHFFFAOYSA-N
XLogP7.58
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.95
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

7-Nitro-5-(trifluoromethyl)-2-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}-1H-benzoimidazole
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CID 16743759
4-chloro-2-(4-nitrophenyl)-3H-imidazo[4,5-g]quinoline
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CID 11634799
2-[(2R)-4-(3-chloro-5-ethenyl-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazole
CID 44412289
2-(4-(3-chloropyridin-4-yl)piperazin-1-yl)-6-(trifluoromethyl)-1H-benzo[d]imidazole
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6-(3-chloro-4-fluorophenyl)-2-(pyrimidin-5-ylmethyl)-1H-benzimidazole
CID 60194257
1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-chloropyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine
CID 129222161
2-[4-(3,5-Dichloropyridin-2-yl)piperazin-1-yl]-5-(trifluoromethyl)-7-[3-(trifluoromethyl)phenyl]-1H-benzoimidazole
CID 10053519
2-[4-(3,5-Dichloropyridin-2-yl)piperazin-1-yl]-7-(3,4-difluorophenyl)-5-(trifluoromethyl)-1H-benzoimidazole
CID 10256374
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CID 11176764

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine?
The IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine (CID 66814790) is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine?
The canonical SMILES for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine is Cc1ccc2[nH]c(NC(Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)nc2c1[N+](=O)[O-].
What is the InChIKey of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine?
The InChIKey is GTWVJMYOHJIYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF4N5O2/c1-16-7-9-22-24(25(16)38(39)40)36-26(35-22)37-27(14-17-5-3-2-4-6-17,23-10-8-20(29)15-34-23)18-11-19(28(31,32)33)13-21(30)12-18/h2-13,15H,14H2,1H3,(H2,35,36,37).
What are the key properties of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine?
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine has a molecular weight of 569.95 g/mol, XLogP of 7.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-methyl-4-nitro-1H-benzimidazol-2-amine is sourced from PubChem (CID 66814790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).