N-[4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]-3-methylbutanamide

C21H22F2N4O2S — CID 46543245

IUPACN-[4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)Cn2c(SC(F)F)nc3ccccc32)cc1
InChIInChI=1S/C21H22F2N4O2S/c1-13(2)11-18(28)24-14-7-9-15(10-8-14)25-19(29)12-27-17-6-4-3-5-16(17)26-21(27)30-20(22)23/h3-10,13,20H,11-12H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyUNVDEMAQEAPWPB-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.97
Rot. Bonds8

About N-[4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]-3-methylbutanamide

N-[4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]-3-methylbutanamide (PubChem CID 46543245) has the molecular formula C21H22F2N4O2S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]-3-methylbutanamide
PubChem CID46543245
Molecular FormulaC21H22F2N4O2S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC NameN-[4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)Cn2c(SC(F)F)nc3ccccc32)cc1
InChIInChI=1S/C21H22F2N4O2S/c1-13(2)11-18(28)24-14-7-9-15(10-8-14)25-19(29)12-27-17-6-4-3-5-16(17)26-21(27)30-20(22)23/h3-10,13,20H,11-12H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyUNVDEMAQEAPWPB-UHFFFAOYSA-N
XLogP4.97
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(2-phenylpyrimidin-5-yl)acetamide
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2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
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2-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]-N-phenylacetamide
CID 25330591
2-[4-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperazin-1-yl]-N-phenylacetamide
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N-[4-[1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
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1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-3-methylurea
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2-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-N-ethylacetamide
CID 86908094
N-[2-(difluoromethoxy)phenyl]-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetamide
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2-[2-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]acetamide
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N-(4-chloro-2-methylphenyl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]-3-methylbutanamide (CID 46543245) is N-[4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(NC(=O)Cn2c(SC(F)F)nc3ccccc32)cc1.
What is the InChIKey of N-[4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]-3-methylbutanamide?
The InChIKey is UNVDEMAQEAPWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2S/c1-13(2)11-18(28)24-14-7-9-15(10-8-14)25-19(29)12-27-17-6-4-3-5-16(17)26-21(27)30-20(22)23/h3-10,13,20H,11-12H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N-[4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]-3-methylbutanamide?
N-[4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]-3-methylbutanamide has a molecular weight of 432.50 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 46543245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).