3-[1,1-difluoro-2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide

C20H15F4N3O2S — CID 138688514

IUPAC3-[1,1-difluoro-2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)NCc3nccs3)c2)ccc1F
InChIInChI=1S/C20H15F4N3O2S/c1-11-8-13(3-5-15(11)21)27-18(28)12-2-4-16(22)14(9-12)20(23,24)19(29)26-10-17-25-6-7-30-17/h2-9H,10H2,1H3,(H,26,29)(H,27,28)
InChIKeyVLFAGKWBPBPDPR-UHFFFAOYSA-N
MW437.42 g/mol
LogP4.39
Rot. Bonds6

About 3-[1,1-difluoro-2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide

3-[1,1-difluoro-2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (PubChem CID 138688514) has the molecular formula C20H15F4N3O2S and a molecular weight of 437.42 g/mol. Its IUPAC name is 3-[1,1-difluoro-2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[1,1-difluoro-2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
PubChem CID138688514
Molecular FormulaC20H15F4N3O2S
Molecular Weight437.42 g/mol
Exact Mass437.08
IUPAC Name3-[1,1-difluoro-2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)NCc3nccs3)c2)ccc1F
InChIInChI=1S/C20H15F4N3O2S/c1-11-8-13(3-5-15(11)21)27-18(28)12-2-4-16(22)14(9-12)20(23,24)19(29)26-10-17-25-6-7-30-17/h2-9H,10H2,1H3,(H,26,29)(H,27,28)
InChIKeyVLFAGKWBPBPDPR-UHFFFAOYSA-N
XLogP4.39
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1-difluoro-2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The IUPAC name of 3-[1,1-difluoro-2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (CID 138688514) is 3-[1,1-difluoro-2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.
What is the SMILES notation for 3-[1,1-difluoro-2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The canonical SMILES for 3-[1,1-difluoro-2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is Cc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)NCc3nccs3)c2)ccc1F.
What is the InChIKey of 3-[1,1-difluoro-2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The InChIKey is VLFAGKWBPBPDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O2S/c1-11-8-13(3-5-15(11)21)27-18(28)12-2-4-16(22)14(9-12)20(23,24)19(29)26-10-17-25-6-7-30-17/h2-9H,10H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 3-[1,1-difluoro-2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
3-[1,1-difluoro-2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide has a molecular weight of 437.42 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-difluoro-2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is sourced from PubChem (CID 138688514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).