2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide

C18H16F5N5OS — CID 55970558

IUPAC2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide
SMILESO=C(Cn1c(SC(F)F)nc2ccccc21)NCCNc1ncccc1C(F)(F)F
InChIInChI=1S/C18H16F5N5OS/c19-16(20)30-17-27-12-5-1-2-6-13(12)28(17)10-14(29)24-8-9-26-15-11(18(21,22)23)4-3-7-25-15/h1-7,16H,8-10H2,(H,24,29)(H,25,26)
InChIKeyKFBKCUHZDVGGOY-UHFFFAOYSA-N
MW445.42 g/mol
LogP3.99
Rot. Bonds8

About 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide

2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide (PubChem CID 55970558) has the molecular formula C18H16F5N5OS and a molecular weight of 445.42 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide
PubChem CID55970558
Molecular FormulaC18H16F5N5OS
Molecular Weight445.42 g/mol
Exact Mass445.10
IUPAC Name2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide
SMILESO=C(Cn1c(SC(F)F)nc2ccccc21)NCCNc1ncccc1C(F)(F)F
InChIInChI=1S/C18H16F5N5OS/c19-16(20)30-17-27-12-5-1-2-6-13(12)28(17)10-14(29)24-8-9-26-15-11(18(21,22)23)4-3-7-25-15/h1-7,16H,8-10H2,(H,24,29)(H,25,26)
InChIKeyKFBKCUHZDVGGOY-UHFFFAOYSA-N
XLogP3.99
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide?
The IUPAC name of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide (CID 55970558) is 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide.
What is the SMILES notation for 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide?
The canonical SMILES for 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide is O=C(Cn1c(SC(F)F)nc2ccccc21)NCCNc1ncccc1C(F)(F)F.
What is the InChIKey of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide?
The InChIKey is KFBKCUHZDVGGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5N5OS/c19-16(20)30-17-27-12-5-1-2-6-13(12)28(17)10-14(29)24-8-9-26-15-11(18(21,22)23)4-3-7-25-15/h1-7,16H,8-10H2,(H,24,29)(H,25,26).
What are the key properties of 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide?
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide has a molecular weight of 445.42 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide is sourced from PubChem (CID 55970558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).