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

C21H13F4N5O2S — CID 11684325

IUPACN-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2cccc(OC(F)(F)F)c2F)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C21H13F4N5O2S/c22-18-14(2-1-3-16(18)32-21(23,24)25)15-10-33-20(29-15)30-19(31)12-4-6-13(7-5-12)28-17-8-9-26-11-27-17/h1-11H,(H,26,27,28)(H,29,30,31)
InChIKeyOYFQARLFQPKSIY-UHFFFAOYSA-N
MW475.43 g/mol
LogP5.63
Rot. Bonds6

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

N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (PubChem CID 11684325) has the molecular formula C21H13F4N5O2S and a molecular weight of 475.43 g/mol. Its IUPAC name is N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
PubChem CID11684325
Molecular FormulaC21H13F4N5O2S
Molecular Weight475.43 g/mol
Exact Mass475.07
IUPAC NameN-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2cccc(OC(F)(F)F)c2F)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C21H13F4N5O2S/c22-18-14(2-1-3-16(18)32-21(23,24)25)15-10-33-20(29-15)30-19(31)12-4-6-13(7-5-12)28-17-8-9-26-11-27-17/h1-11H,(H,26,27,28)(H,29,30,31)
InChIKeyOYFQARLFQPKSIY-UHFFFAOYSA-N
XLogP5.63
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The IUPAC name of N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (CID 11684325) is N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.
What is the SMILES notation for N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The canonical SMILES for N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is O=C(Nc1nc(-c2cccc(OC(F)(F)F)c2F)cs1)c1ccc(Nc2ccncn2)cc1.
What is the InChIKey of N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The InChIKey is OYFQARLFQPKSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N5O2S/c22-18-14(2-1-3-16(18)32-21(23,24)25)15-10-33-20(29-15)30-19(31)12-4-6-13(7-5-12)28-17-8-9-26-11-27-17/h1-11H,(H,26,27,28)(H,29,30,31).
What are the key properties of N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide has a molecular weight of 475.43 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is sourced from PubChem (CID 11684325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).