N-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide

C22H15F4N5OS — CID 87739956

IUPACN-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESCc1sc(NC(=O)c2ccc(Nc3ccncn3)cc2)nc1-c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C22H15F4N5OS/c1-12-19(16-10-14(22(24,25)26)4-7-17(16)23)30-21(33-12)31-20(32)13-2-5-15(6-3-13)29-18-8-9-27-11-28-18/h2-11H,1H3,(H,27,28,29)(H,30,31,32)
InChIKeyKRWOZBOAOHGIJB-UHFFFAOYSA-N
MW473.46 g/mol
LogP6.06
Rot. Bonds5

About N-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide

N-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (PubChem CID 87739956) has the molecular formula C22H15F4N5OS and a molecular weight of 473.46 g/mol. Its IUPAC name is N-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
PubChem CID87739956
Molecular FormulaC22H15F4N5OS
Molecular Weight473.46 g/mol
Exact Mass473.09
IUPAC NameN-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESCc1sc(NC(=O)c2ccc(Nc3ccncn3)cc2)nc1-c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C22H15F4N5OS/c1-12-19(16-10-14(22(24,25)26)4-7-17(16)23)30-21(33-12)31-20(32)13-2-5-15(6-3-13)29-18-8-9-27-11-28-18/h2-11H,1H3,(H,27,28,29)(H,30,31,32)
InChIKeyKRWOZBOAOHGIJB-UHFFFAOYSA-N
XLogP6.06
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.46
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[6-(dimethylamino)pyrimidin-4-yl]amino]-N-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 87739957
N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide
CID 11684019
N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
CID 11612301
4-(pyrimidin-4-ylamino)-N-[3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]benzamide
CID 11583400
4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]benzamide
CID 11619475
N-(3-phenyl-1,2,4-thiadiazol-5-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11653665
1-[4-(pyrimidin-4-ylamino)phenyl]ethanone
CID 115028223
4-acetamido-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 9094369
(E)-2-methyl-3-[4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]prop-2-enoic acid
CID 142988818
N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
CID 24648633
4-tert-butyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1185902
4-fluoro-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 880470

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The IUPAC name of N-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (CID 87739956) is N-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.
What is the SMILES notation for N-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The canonical SMILES for N-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is Cc1sc(NC(=O)c2ccc(Nc3ccncn3)cc2)nc1-c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of N-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The InChIKey is KRWOZBOAOHGIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N5OS/c1-12-19(16-10-14(22(24,25)26)4-7-17(16)23)30-21(33-12)31-20(32)13-2-5-15(6-3-13)29-18-8-9-27-11-28-18/h2-11H,1H3,(H,27,28,29)(H,30,31,32).
What are the key properties of N-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
N-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide has a molecular weight of 473.46 g/mol, XLogP of 6.06, 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-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is sourced from PubChem (CID 87739956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).