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

C21H14F3N5O2S — CID 11619475

IUPAC4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2cccc(OC(F)(F)F)c2)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C21H14F3N5O2S/c22-21(23,24)31-16-3-1-2-14(10-16)17-11-32-20(28-17)29-19(30)13-4-6-15(7-5-13)27-18-8-9-25-12-26-18/h1-12H,(H,25,26,27)(H,28,29,30)
InChIKeyVNHDPSSCQNRDTP-UHFFFAOYSA-N
MW457.44 g/mol
LogP5.49
Rot. Bonds6

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

4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 11619475) has the molecular formula C21H14F3N5O2S and a molecular weight of 457.44 g/mol. Its IUPAC name is 4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]benzamide
PubChem CID11619475
Molecular FormulaC21H14F3N5O2S
Molecular Weight457.44 g/mol
Exact Mass457.08
IUPAC Name4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2cccc(OC(F)(F)F)c2)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C21H14F3N5O2S/c22-21(23,24)31-16-3-1-2-14(10-16)17-11-32-20(28-17)29-19(30)13-4-6-15(7-5-13)27-18-8-9-25-12-26-18/h1-12H,(H,25,26,27)(H,28,29,30)
InChIKeyVNHDPSSCQNRDTP-UHFFFAOYSA-N
XLogP5.49
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.44
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(pyrimidin-4-ylamino)-N-[3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-yl]benzamide
CID 11583400
N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
CID 11612301
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 19196276
N-(3-phenyl-1,2,4-thiadiazol-5-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11653665
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 4660471
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide
CID 7917212
1-N,4-N-bis(4-naphthalen-2-yl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide
CID 5130675
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-4-phenylbenzamide
CID 3120660
4-acetamido-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 2463732
N-propan-2-yl-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59982985
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 16561580
N-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]-4-(pyrimidin-4-ylamino)benzamide
CID 11684019

Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]benzamide (CID 11619475) is 4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(-c2cccc(OC(F)(F)F)c2)cs1)c1ccc(Nc2ccncn2)cc1.
What is the InChIKey of 4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is VNHDPSSCQNRDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O2S/c22-21(23,24)31-16-3-1-2-14(10-16)17-11-32-20(28-17)29-19(30)13-4-6-15(7-5-13)27-18-8-9-25-12-26-18/h1-12H,(H,25,26,27)(H,28,29,30).
What are the key properties of 4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]benzamide?
4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 457.44 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 11619475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).