N-(2-amino-3-nitrophenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole

C36H26F6N10O5 — CID 167643800

IUPACN-(2-amino-3-nitrophenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole
SMILESCc1cn(-c2cc(-c3nc4c([N+](=O)[O-])cccc4[nH]3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3N)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C18H14F3N5O3.C18H12F3N5O2/c1-10-8-25(9-23-10)13-6-11(5-12(7-13)18(19,20)21)17(27)24-14-3-2-4-15(16(14)22)26(28)29;1-10-8-25(9-22-10)13-6-11(5-12(7-13)18(19,20)21)17-23-14-3-2-4-15(26(27)28)16(14)24-17/h2-9H,22H2,1H3,(H,24,27);2-9H,1H3,(H,23,24)
InChIKeyPNXVJKCZDZMGEA-UHFFFAOYSA-N
MW792.66 g/mol
LogP8.59
Rot. Bonds7

About N-(2-amino-3-nitrophenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole

N-(2-amino-3-nitrophenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole (PubChem CID 167643800) has the molecular formula C36H26F6N10O5 and a molecular weight of 792.66 g/mol. Its IUPAC name is N-(2-amino-3-nitrophenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole.

Molecular Properties

Compound NameN-(2-amino-3-nitrophenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole
PubChem CID167643800
Molecular FormulaC36H26F6N10O5
Molecular Weight792.66 g/mol
Exact Mass792.20
IUPAC NameN-(2-amino-3-nitrophenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole
SMILESCc1cn(-c2cc(-c3nc4c([N+](=O)[O-])cccc4[nH]3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3N)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C18H14F3N5O3.C18H12F3N5O2/c1-10-8-25(9-23-10)13-6-11(5-12(7-13)18(19,20)21)17(27)24-14-3-2-4-15(16(14)22)26(28)29;1-10-8-25(9-22-10)13-6-11(5-12(7-13)18(19,20)21)17-23-14-3-2-4-15(26(27)28)16(14)24-17/h2-9H,22H2,1H3,(H,24,27);2-9H,1H3,(H,23,24)
InChIKeyPNXVJKCZDZMGEA-UHFFFAOYSA-N
XLogP8.59
TPSA205.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.66
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 53375782
3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 11621097
3-(1-(6-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 15948947
N-[3-(4-benzamidopyrrolo[3,2-c]pyridin-1-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 70692461
2-Amino-1-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 118402527
N-[2-(1-methylimidazol-4-yl)ethyl]-4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 44524099
N-[2-(1-methylimidazol-4-yl)ethyl]-3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 44524102
N-[4-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 45375885
N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]benzamide
CID 49797942
3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-3-[(1-methylpyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 70681819
US10213427, Example 6
CID 57386159
US10844062, Example 40
CID 130321709

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-nitrophenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole?
The IUPAC name of N-(2-amino-3-nitrophenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole (CID 167643800) is N-(2-amino-3-nitrophenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole.
What is the SMILES notation for N-(2-amino-3-nitrophenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole?
The canonical SMILES for N-(2-amino-3-nitrophenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole is Cc1cn(-c2cc(-c3nc4c([N+](=O)[O-])cccc4[nH]3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3N)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N-(2-amino-3-nitrophenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole?
The InChIKey is PNXVJKCZDZMGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O3.C18H12F3N5O2/c1-10-8-25(9-23-10)13-6-11(5-12(7-13)18(19,20)21)17(27)24-14-3-2-4-15(16(14)22)26(28)29;1-10-8-25(9-22-10)13-6-11(5-12(7-13)18(19,20)21)17-23-14-3-2-4-15(26(27)28)16(14)24-17/h2-9H,22H2,1H3,(H,24,27);2-9H,1H3,(H,23,24).
What are the key properties of N-(2-amino-3-nitrophenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole?
N-(2-amino-3-nitrophenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole has a molecular weight of 792.66 g/mol, XLogP of 8.59, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-nitrophenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-nitro-1H-benzimidazole is sourced from PubChem (CID 167643800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).