2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-N-ethyl-2,2-difluoroacetamide

C20H18BrF2N3OS — CID 91176793

IUPAC2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-N-ethyl-2,2-difluoroacetamide
SMILESCCNC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C20H18BrF2N3OS/c1-2-24-18(27)20(22,23)28-19-25-11-17(21)26(19)16-10-9-13(12-7-8-12)14-5-3-4-6-15(14)16/h3-6,9-12H,2,7-8H2,1H3,(H,24,27)
InChIKeyRIBWFEQZOVQINV-UHFFFAOYSA-N
MW466.35 g/mol
LogP5.49
Rot. Bonds6

About 2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-N-ethyl-2,2-difluoroacetamide

2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-N-ethyl-2,2-difluoroacetamide (PubChem CID 91176793) has the molecular formula C20H18BrF2N3OS and a molecular weight of 466.35 g/mol. Its IUPAC name is 2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-N-ethyl-2,2-difluoroacetamide.

Molecular Properties

Compound Name2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-N-ethyl-2,2-difluoroacetamide
PubChem CID91176793
Molecular FormulaC20H18BrF2N3OS
Molecular Weight466.35 g/mol
Exact Mass465.03
IUPAC Name2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-N-ethyl-2,2-difluoroacetamide
SMILESCCNC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C20H18BrF2N3OS/c1-2-24-18(27)20(22,23)28-19-25-11-17(21)26(19)16-10-9-13(12-7-8-12)14-5-3-4-6-15(14)16/h3-6,9-12H,2,7-8H2,1H3,(H,24,27)
InChIKeyRIBWFEQZOVQINV-UHFFFAOYSA-N
XLogP5.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.35
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-N-ethyl-2,2-difluoroacetamide?
The IUPAC name of 2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-N-ethyl-2,2-difluoroacetamide (CID 91176793) is 2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-N-ethyl-2,2-difluoroacetamide.
What is the SMILES notation for 2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-N-ethyl-2,2-difluoroacetamide?
The canonical SMILES for 2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-N-ethyl-2,2-difluoroacetamide is CCNC(=O)C(F)(F)Sc1ncc(Br)n1-c1ccc(C2CC2)c2ccccc12.
What is the InChIKey of 2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-N-ethyl-2,2-difluoroacetamide?
The InChIKey is RIBWFEQZOVQINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF2N3OS/c1-2-24-18(27)20(22,23)28-19-25-11-17(21)26(19)16-10-9-13(12-7-8-12)14-5-3-4-6-15(14)16/h3-6,9-12H,2,7-8H2,1H3,(H,24,27).
What are the key properties of 2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-N-ethyl-2,2-difluoroacetamide?
2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-N-ethyl-2,2-difluoroacetamide has a molecular weight of 466.35 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(4-cyclopropylnaphthalen-1-yl)imidazol-2-yl]sulfanyl-N-ethyl-2,2-difluoroacetamide is sourced from PubChem (CID 91176793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).