2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide

C23H18F2N8O2S — CID 135222478

IUPAC2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide
SMILESCn1nnnc1-n1c(SCc2cccc(NC(=O)C(F)(F)Oc3ccccc3)n2)nc2ccccc21
InChIInChI=1S/C23H18F2N8O2S/c1-32-21(29-30-31-32)33-18-12-6-5-11-17(18)27-22(33)36-14-15-8-7-13-19(26-15)28-20(34)23(24,25)35-16-9-3-2-4-10-16/h2-13H,14H2,1H3,(H,26,28,34)
InChIKeyAEMYYKXYKUFUQW-UHFFFAOYSA-N
MW508.51 g/mol
LogP3.85
Rot. Bonds8

About 2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide

2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide (PubChem CID 135222478) has the molecular formula C23H18F2N8O2S and a molecular weight of 508.51 g/mol. Its IUPAC name is 2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide
PubChem CID135222478
Molecular FormulaC23H18F2N8O2S
Molecular Weight508.51 g/mol
Exact Mass508.12
IUPAC Name2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide
SMILESCn1nnnc1-n1c(SCc2cccc(NC(=O)C(F)(F)Oc3ccccc3)n2)nc2ccccc21
InChIInChI=1S/C23H18F2N8O2S/c1-32-21(29-30-31-32)33-18-12-6-5-11-17(18)27-22(33)36-14-15-8-7-13-19(26-15)28-20(34)23(24,25)35-16-9-3-2-4-10-16/h2-13H,14H2,1H3,(H,26,28,34)
InChIKeyAEMYYKXYKUFUQW-UHFFFAOYSA-N
XLogP3.85
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide?
The IUPAC name of 2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide (CID 135222478) is 2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide.
What is the SMILES notation for 2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide?
The canonical SMILES for 2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide is Cn1nnnc1-n1c(SCc2cccc(NC(=O)C(F)(F)Oc3ccccc3)n2)nc2ccccc21.
What is the InChIKey of 2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide?
The InChIKey is AEMYYKXYKUFUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N8O2S/c1-32-21(29-30-31-32)33-18-12-6-5-11-17(18)27-22(33)36-14-15-8-7-13-19(26-15)28-20(34)23(24,25)35-16-9-3-2-4-10-16/h2-13H,14H2,1H3,(H,26,28,34).
What are the key properties of 2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide?
2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide has a molecular weight of 508.51 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide is sourced from PubChem (CID 135222478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).