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

C21H13F4N5OS — CID 11612301

IUPACN-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2ccc(C(F)(F)F)c(F)c2)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C21H13F4N5OS/c22-16-9-13(3-6-15(16)21(23,24)25)17-10-32-20(29-17)30-19(31)12-1-4-14(5-2-12)28-18-7-8-26-11-27-18/h1-11H,(H,26,27,28)(H,29,30,31)
InChIKeyYMYRCQOLEGKIOV-UHFFFAOYSA-N
MW459.43 g/mol
LogP5.75
Rot. Bonds5

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

N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (PubChem CID 11612301) has the molecular formula C21H13F4N5OS and a molecular weight of 459.43 g/mol. Its IUPAC name is N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
PubChem CID11612301
Molecular FormulaC21H13F4N5OS
Molecular Weight459.43 g/mol
Exact Mass459.08
IUPAC NameN-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESO=C(Nc1nc(-c2ccc(C(F)(F)F)c(F)c2)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C21H13F4N5OS/c22-16-9-13(3-6-15(16)21(23,24)25)17-10-32-20(29-17)30-19(31)12-1-4-14(5-2-12)28-18-7-8-26-11-27-18/h1-11H,(H,26,27,28)(H,29,30,31)
InChIKeyYMYRCQOLEGKIOV-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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Related Compounds

N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide
CID 11684019
4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]benzamide
CID 11619475
N-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
CID 87739956
4-tert-butyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 4034255
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide
CID 7917212
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 7948246
4-(pyrimidin-4-ylamino)-N-[3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]benzamide
CID 11583400
N-(3-phenyl-1,2,4-thiadiazol-5-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11653665
1-N,4-N-bis(4-naphthalen-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide
CID 5130675
N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 118630380
4-methylsulfanyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 22581409
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 16561580

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The IUPAC name of N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (CID 11612301) is N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.
What is the SMILES notation for N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The canonical SMILES for N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is O=C(Nc1nc(-c2ccc(C(F)(F)F)c(F)c2)cs1)c1ccc(Nc2ccncn2)cc1.
What is the InChIKey of N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The InChIKey is YMYRCQOLEGKIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N5OS/c22-16-9-13(3-6-15(16)21(23,24)25)17-10-32-20(29-17)30-19(31)12-1-4-14(5-2-12)28-18-7-8-26-11-27-18/h1-11H,(H,26,27,28)(H,29,30,31).
What are the key properties of N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
N-[4-[3-fluoro-4-(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-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is sourced from PubChem (CID 11612301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).