2-[1-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]oxy]ethyl]-N-methyl-1H-benzimidazole-4-carboxamide

C22H18FN5O4 — CID 175171610

IUPAC2-[1-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]oxy]ethyl]-N-methyl-1H-benzimidazole-4-carboxamide
SMILESCNC(=O)c1cccc2[nH]c(C(C)Oc3cc(-c4ccc(F)cc4)cnc3[N+](=O)[O-])nc12
InChIInChI=1S/C22H18FN5O4/c1-12(20-26-17-5-3-4-16(19(17)27-20)22(29)24-2)32-18-10-14(11-25-21(18)28(30)31)13-6-8-15(23)9-7-13/h3-12H,1-2H3,(H,24,29)(H,26,27)
InChIKeyVUXKDDJIFXZPLU-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.17
Rot. Bonds6

About 2-[1-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]oxy]ethyl]-N-methyl-1H-benzimidazole-4-carboxamide

2-[1-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]oxy]ethyl]-N-methyl-1H-benzimidazole-4-carboxamide (PubChem CID 175171610) has the molecular formula C22H18FN5O4 and a molecular weight of 435.42 g/mol. Its IUPAC name is 2-[1-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]oxy]ethyl]-N-methyl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]oxy]ethyl]-N-methyl-1H-benzimidazole-4-carboxamide
PubChem CID175171610
Molecular FormulaC22H18FN5O4
Molecular Weight435.42 g/mol
Exact Mass435.13
IUPAC Name2-[1-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]oxy]ethyl]-N-methyl-1H-benzimidazole-4-carboxamide
SMILESCNC(=O)c1cccc2[nH]c(C(C)Oc3cc(-c4ccc(F)cc4)cnc3[N+](=O)[O-])nc12
InChIInChI=1S/C22H18FN5O4/c1-12(20-26-17-5-3-4-16(19(17)27-20)22(29)24-2)32-18-10-14(11-25-21(18)28(30)31)13-6-8-15(23)9-7-13/h3-12H,1-2H3,(H,24,29)(H,26,27)
InChIKeyVUXKDDJIFXZPLU-UHFFFAOYSA-N
XLogP4.17
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.17
H-Bond Donors ≤ 52
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'}

Analyze 2-[1-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]oxy]ethyl]-N-methyl-1H-benzimidazole-4-carboxamide with MolForge

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Related Compounds

1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone
CID 90298427
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CID 3999418
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-N-(pyridin-3-ylmethyl)-2-(5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)acetamide
CID 46883288
2-[2-[(4-Fluorophenoxy)methyl]-5-methoxypyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 71462888
2-[2-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitroimidazol-1-yl]ethyl 1H-indole-3-carboxylate
CID 118713385
1-[(2R)-2-[5-(1H-benzimidazol-4-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68686783
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CID 118463746
3-(2-fluoro-5-methoxyphenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-propan-2-yloxyquinoxaline-6-carboxamide
CID 118463811
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463960
2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-4-propan-2-yloxyquinoline-7-carboxamide
CID 122431662
N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
CID 155213900
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CID 155214162

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]oxy]ethyl]-N-methyl-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[1-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]oxy]ethyl]-N-methyl-1H-benzimidazole-4-carboxamide (CID 175171610) is 2-[1-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]oxy]ethyl]-N-methyl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[1-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]oxy]ethyl]-N-methyl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[1-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]oxy]ethyl]-N-methyl-1H-benzimidazole-4-carboxamide is CNC(=O)c1cccc2[nH]c(C(C)Oc3cc(-c4ccc(F)cc4)cnc3[N+](=O)[O-])nc12.
What is the InChIKey of 2-[1-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]oxy]ethyl]-N-methyl-1H-benzimidazole-4-carboxamide?
The InChIKey is VUXKDDJIFXZPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O4/c1-12(20-26-17-5-3-4-16(19(17)27-20)22(29)24-2)32-18-10-14(11-25-21(18)28(30)31)13-6-8-15(23)9-7-13/h3-12H,1-2H3,(H,24,29)(H,26,27).
What are the key properties of 2-[1-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]oxy]ethyl]-N-methyl-1H-benzimidazole-4-carboxamide?
2-[1-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]oxy]ethyl]-N-methyl-1H-benzimidazole-4-carboxamide has a molecular weight of 435.42 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]oxy]ethyl]-N-methyl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 175171610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).