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

C21H13F4N5OS — CID 11518228

IUPACN-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C21H13F4N5OS/c22-18-14(2-1-3-15(18)21(23,24)25)16-10-32-20(29-16)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)
InChIKeyABTGSHXDQYVHPC-UHFFFAOYSA-N
MW459.43 g/mol
LogP5.75
Rot. Bonds5

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

N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (PubChem CID 11518228) has the molecular formula C21H13F4N5OS and a molecular weight of 459.43 g/mol. Its IUPAC name is N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
PubChem CID11518228
Molecular FormulaC21H13F4N5OS
Molecular Weight459.43 g/mol
Exact Mass459.08
IUPAC NameN-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C21H13F4N5OS/c22-18-14(2-1-3-15(18)21(23,24)25)16-10-32-20(29-16)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)
InChIKeyABTGSHXDQYVHPC-UHFFFAOYSA-N
XLogP5.75
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The IUPAC name of N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (CID 11518228) is N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.
What is the SMILES notation for N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The canonical SMILES for N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(Nc2ccncn2)cc1.
What is the InChIKey of N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The InChIKey is ABTGSHXDQYVHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N5OS/c22-18-14(2-1-3-15(18)21(23,24)25)16-10-32-20(29-16)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-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide has a molecular weight of 459.43 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is sourced from PubChem (CID 11518228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).