methyl 4-[[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]methyl]benzoate

C19H17F2N3O3S — CID 55406136

IUPACmethyl 4-[[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)Cn2c(SC(F)F)nc3ccccc32)cc1
InChIInChI=1S/C19H17F2N3O3S/c1-27-17(26)13-8-6-12(7-9-13)10-22-16(25)11-24-15-5-3-2-4-14(15)23-19(24)28-18(20)21/h2-9,18H,10-11H2,1H3,(H,22,25)
InChIKeyNNDNCXRORMXJLB-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.45
Rot. Bonds7

About methyl 4-[[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]methyl]benzoate

methyl 4-[[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]methyl]benzoate (PubChem CID 55406136) has the molecular formula C19H17F2N3O3S and a molecular weight of 405.43 g/mol. Its IUPAC name is methyl 4-[[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]methyl]benzoate
PubChem CID55406136
Molecular FormulaC19H17F2N3O3S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Namemethyl 4-[[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)Cn2c(SC(F)F)nc3ccccc32)cc1
InChIInChI=1S/C19H17F2N3O3S/c1-27-17(26)13-8-6-12(7-9-13)10-22-16(25)11-24-15-5-3-2-4-14(15)23-19(24)28-18(20)21/h2-9,18H,10-11H2,1H3,(H,22,25)
InChIKeyNNDNCXRORMXJLB-UHFFFAOYSA-N
XLogP3.45
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052839
2-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-N-ethylacetamide
CID 86908094
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55745515
4-[[[2-[2-[2-[(4-carboxyphenyl)methylamino]-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetyl]amino]methyl]benzoic acid
CID 4280142
1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-3-methylurea
CID 86835783
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 55462678
N-[4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]-3-methylbutanamide
CID 46543245
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(6-methyl-2-pyridinyl)acetamide
CID 75479114
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-pyridin-4-ylacetamide
CID 39953718
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 51238043
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 31365115
N-[2-(difluoromethoxy)phenyl]-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetamide
CID 78816234

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]methyl]benzoate (CID 55406136) is methyl 4-[[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)Cn2c(SC(F)F)nc3ccccc32)cc1.
What is the InChIKey of methyl 4-[[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]methyl]benzoate?
The InChIKey is NNDNCXRORMXJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O3S/c1-27-17(26)13-8-6-12(7-9-13)10-22-16(25)11-24-15-5-3-2-4-14(15)23-19(24)28-18(20)21/h2-9,18H,10-11H2,1H3,(H,22,25).
What are the key properties of methyl 4-[[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]methyl]benzoate has a molecular weight of 405.43 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 55406136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).