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

C21H14F3N5OS — CID 11626366

IUPAC4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C21H14F3N5OS/c22-21(23,24)15-3-1-2-14(10-15)17-11-31-20(28-17)29-19(30)13-4-6-16(7-5-13)27-18-8-9-25-12-26-18/h1-12H,(H,25,26,27)(H,28,29,30)
InChIKeyBQJRTJCODBMYEY-UHFFFAOYSA-N
MW441.44 g/mol
LogP5.61
Rot. Bonds5

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

4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 11626366) has the molecular formula C21H14F3N5OS and a molecular weight of 441.44 g/mol. Its IUPAC name is 4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
PubChem CID11626366
Molecular FormulaC21H14F3N5OS
Molecular Weight441.44 g/mol
Exact Mass441.09
IUPAC Name4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C21H14F3N5OS/c22-21(23,24)15-3-1-2-14(10-15)17-11-31-20(28-17)29-19(30)13-4-6-16(7-5-13)27-18-8-9-25-12-26-18/h1-12H,(H,25,26,27)(H,28,29,30)
InChIKeyBQJRTJCODBMYEY-UHFFFAOYSA-N
XLogP5.61
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide (CID 11626366) is 4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(-c2cccc(C(F)(F)F)c2)cs1)c1ccc(Nc2ccncn2)cc1.
What is the InChIKey of 4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is BQJRTJCODBMYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5OS/c22-21(23,24)15-3-1-2-14(10-15)17-11-31-20(28-17)29-19(30)13-4-6-16(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-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?
4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 441.44 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-4-ylamino)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 11626366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).