2-[2-[[4-[2,6-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-6-(methylamino)benzamide

C21H17F5N4O2S — CID 91298242

IUPAC2-[2-[[4-[2,6-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-6-(methylamino)benzamide
SMILESCNC(=O)c1c(CC(=O)Nc2nc(-c3c(F)ccc(C(F)(F)F)c3F)cs2)cccc1NC
InChIInChI=1S/C21H17F5N4O2S/c1-27-13-5-3-4-10(16(13)19(32)28-2)8-15(31)30-20-29-14(9-33-20)17-12(22)7-6-11(18(17)23)21(24,25)26/h3-7,9,27H,8H2,1-2H3,(H,28,32)(H,29,30,31)
InChIKeyWQALSRRNEHYGSX-UHFFFAOYSA-N
MW484.45 g/mol
LogP4.69
Rot. Bonds6

About 2-[2-[[4-[2,6-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-6-(methylamino)benzamide

2-[2-[[4-[2,6-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-6-(methylamino)benzamide (PubChem CID 91298242) has the molecular formula C21H17F5N4O2S and a molecular weight of 484.45 g/mol. Its IUPAC name is 2-[2-[[4-[2,6-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-6-(methylamino)benzamide.

Molecular Properties

Compound Name2-[2-[[4-[2,6-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-6-(methylamino)benzamide
PubChem CID91298242
Molecular FormulaC21H17F5N4O2S
Molecular Weight484.45 g/mol
Exact Mass484.10
IUPAC Name2-[2-[[4-[2,6-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-6-(methylamino)benzamide
SMILESCNC(=O)c1c(CC(=O)Nc2nc(-c3c(F)ccc(C(F)(F)F)c3F)cs2)cccc1NC
InChIInChI=1S/C21H17F5N4O2S/c1-27-13-5-3-4-10(16(13)19(32)28-2)8-15(31)30-20-29-14(9-33-20)17-12(22)7-6-11(18(17)23)21(24,25)26/h3-7,9,27H,8H2,1-2H3,(H,28,32)(H,29,30,31)
InChIKeyWQALSRRNEHYGSX-UHFFFAOYSA-N
XLogP4.69
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2,6-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-6-(methylamino)benzamide?
The IUPAC name of 2-[2-[[4-[2,6-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-6-(methylamino)benzamide (CID 91298242) is 2-[2-[[4-[2,6-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-6-(methylamino)benzamide.
What is the SMILES notation for 2-[2-[[4-[2,6-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-6-(methylamino)benzamide?
The canonical SMILES for 2-[2-[[4-[2,6-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-6-(methylamino)benzamide is CNC(=O)c1c(CC(=O)Nc2nc(-c3c(F)ccc(C(F)(F)F)c3F)cs2)cccc1NC.
What is the InChIKey of 2-[2-[[4-[2,6-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-6-(methylamino)benzamide?
The InChIKey is WQALSRRNEHYGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N4O2S/c1-27-13-5-3-4-10(16(13)19(32)28-2)8-15(31)30-20-29-14(9-33-20)17-12(22)7-6-11(18(17)23)21(24,25)26/h3-7,9,27H,8H2,1-2H3,(H,28,32)(H,29,30,31).
What are the key properties of 2-[2-[[4-[2,6-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-6-(methylamino)benzamide?
2-[2-[[4-[2,6-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-6-(methylamino)benzamide has a molecular weight of 484.45 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[2,6-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methyl-6-(methylamino)benzamide is sourced from PubChem (CID 91298242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).