4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzamide

C20H16F4N2OS — CID 54670455

IUPAC4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzamide
SMILESCc1cc(-c2sc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O
InChIInChI=1S/C20H16F4N2OS/c1-10-5-13(3-4-16(10)19(25)27)18-11(2)26-17(28-18)8-12-6-14(20(22,23)24)9-15(21)7-12/h3-7,9H,8H2,1-2H3,(H2,25,27)
InChIKeyVPAANHFSDVELKX-UHFFFAOYSA-N
MW408.42 g/mol
LogP5.27
Rot. Bonds4

About 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzamide

4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzamide (PubChem CID 54670455) has the molecular formula C20H16F4N2OS and a molecular weight of 408.42 g/mol. Its IUPAC name is 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzamide
PubChem CID54670455
Molecular FormulaC20H16F4N2OS
Molecular Weight408.42 g/mol
Exact Mass408.09
IUPAC Name4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzamide
SMILESCc1cc(-c2sc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O
InChIInChI=1S/C20H16F4N2OS/c1-10-5-13(3-4-16(10)19(25)27)18-11(2)26-17(28-18)8-12-6-14(20(22,23)24)9-15(21)7-12/h3-7,9H,8H2,1-2H3,(H2,25,27)
InChIKeyVPAANHFSDVELKX-UHFFFAOYSA-N
XLogP5.27
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzamide?
The IUPAC name of 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzamide (CID 54670455) is 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzamide.
What is the SMILES notation for 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzamide?
The canonical SMILES for 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzamide is Cc1cc(-c2sc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O.
What is the InChIKey of 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzamide?
The InChIKey is VPAANHFSDVELKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2OS/c1-10-5-13(3-4-16(10)19(25)27)18-11(2)26-17(28-18)8-12-6-14(20(22,23)24)9-15(21)7-12/h3-7,9H,8H2,1-2H3,(H2,25,27).
What are the key properties of 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzamide?
4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzamide has a molecular weight of 408.42 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-5-yl]-2-methylbenzamide is sourced from PubChem (CID 54670455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).