N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide

C21H12F5N5OS — CID 11719880

IUPACN-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2ccc(F)c(C(F)(F)F)c2F)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C21H12F5N5OS/c22-14-6-5-13(18(23)17(14)21(24,25)26)15-9-33-20(30-15)31-19(32)11-1-3-12(4-2-11)29-16-7-8-27-10-28-16/h1-10H,(H,27,28,29)(H,30,31,32)
InChIKeySYIXSYVLTFSTAU-UHFFFAOYSA-N
MW477.42 g/mol
LogP5.89
Rot. Bonds5

About N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide

N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (PubChem CID 11719880) has the molecular formula C21H12F5N5OS and a molecular weight of 477.42 g/mol. Its IUPAC name is N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
PubChem CID11719880
Molecular FormulaC21H12F5N5OS
Molecular Weight477.42 g/mol
Exact Mass477.07
IUPAC NameN-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2ccc(F)c(C(F)(F)F)c2F)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C21H12F5N5OS/c22-14-6-5-13(18(23)17(14)21(24,25)26)15-9-33-20(30-15)31-19(32)11-1-3-12(4-2-11)29-16-7-8-27-10-28-16/h1-10H,(H,27,28,29)(H,30,31,32)
InChIKeySYIXSYVLTFSTAU-UHFFFAOYSA-N
XLogP5.89
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.42
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The IUPAC name of N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (CID 11719880) is N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.
What is the SMILES notation for N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The canonical SMILES for N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is O=C(Nc1nc(-c2ccc(F)c(C(F)(F)F)c2F)cs1)c1ccc(Nc2ccncn2)cc1.
What is the InChIKey of N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The InChIKey is SYIXSYVLTFSTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F5N5OS/c22-14-6-5-13(18(23)17(14)21(24,25)26)15-9-33-20(30-15)31-19(32)11-1-3-12(4-2-11)29-16-7-8-27-10-28-16/h1-10H,(H,27,28,29)(H,30,31,32).
What are the key properties of N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide has a molecular weight of 477.42 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4-difluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is sourced from PubChem (CID 11719880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).