2-[(4,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide

C25H18F5N5O2 — CID 44414194

IUPAC2-[(4,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide
SMILESCN1C2=C(C=CC(=C2)C(=O)NCCOC3=CC=C(C=C3)F)N=C1C(C4=NC5=C(N4)C=C(C=C5F)F)(F)F
InChIInChI=1S/C25H18F5N5O2/c1-35-20-10-13(22(36)31-8-9-37-16-5-3-14(26)4-6-16)2-7-18(20)33-24(35)25(29,30)23-32-19-12-15(27)11-17(28)21(19)34-23/h2-7,10-12H,8-9H2,1H3,(H,31,36)(H,32,34)
InChIKeyZXBRUEFMBNYVGU-UHFFFAOYSA-N
MW515.40 g/mol
LogP4.40
Rot. Bonds7

About 2-[(4,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide

2-[(4,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide (PubChem CID 44414194) has the molecular formula C25H18F5N5O2 and a molecular weight of 515.40 g/mol. Its IUPAC name is 2-[(4,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide
PubChem CID44414194
Molecular FormulaC25H18F5N5O2
Molecular Weight515.40 g/mol
Exact Mass515.14
IUPAC Name2-[(4,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide
SMILESCN1C2=C(C=CC(=C2)C(=O)NCCOC3=CC=C(C=C3)F)N=C1C(C4=NC5=C(N4)C=C(C=C5F)F)(F)F
InChIInChI=1S/C25H18F5N5O2/c1-35-20-10-13(22(36)31-8-9-37-16-5-3-14(26)4-6-16)2-7-18(20)33-24(35)25(29,30)23-32-19-12-15(27)11-17(28)21(19)34-23/h2-7,10-12H,8-9H2,1H3,(H,31,36)(H,32,34)
InChIKeyZXBRUEFMBNYVGU-UHFFFAOYSA-N
XLogP4.40
TPSA84.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity803

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.40
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Mchb-1
CID 44561533
2-(4-(piperidin-4-ylmethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11501187
2-{4-[(1-Benzylpiperidin-4-YL)methoxy]phenyl}-1H-benzimidazole-6-carboxamide
CID 11524997
2,2,2-trifluoro-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
CID 46940004
8-(1H-benzimidazole-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 72376211
N-[4-(trifluoromethoxy)phenyl]-3H-benzimidazole-5-carboxamide
CID 2226166
2-(4-ethoxybenzyl)-1-(cyclopentylmethyl)-N,N-diethyl-1H-benzo[d]imidazole-5-carboxamide
CID 24863434
2-(4-ethoxybenzyl)-N,N-diethyl-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 44561005
2-[[2-[(5-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]-3-[4-(carboxymethyloxy)phenyl]propanoic acid
CID 489251
N-[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-1-cyclohexyl-2-(3-furyl)benzimidazole-5-carboxamide
CID 5273371
(E)-3-[3-[2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]prop-2-enoic acid
CID 6479934
(E)-3-[4-[[(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid
CID 6479948

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[(4,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide (CID 44414194) is 2-[(4,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(4,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[(4,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide is CN1C2=C(C=CC(=C2)C(=O)NCCOC3=CC=C(C=C3)F)N=C1C(C4=NC5=C(N4)C=C(C=C5F)F)(F)F.
What is the InChIKey of 2-[(4,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide?
The InChIKey is ZXBRUEFMBNYVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F5N5O2/c1-35-20-10-13(22(36)31-8-9-37-16-5-3-14(26)4-6-16)2-7-18(20)33-24(35)25(29,30)23-32-19-12-15(27)11-17(28)21(19)34-23/h2-7,10-12H,8-9H2,1H3,(H,31,36)(H,32,34).
What are the key properties of 2-[(4,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide?
2-[(4,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide has a molecular weight of 515.40 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-N-[2-(4-fluorophenoxy)ethyl]-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 44414194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).