3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-2-en-1-one

C21H17F3N4OS — CID 67430903

IUPAC3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-2-en-1-one
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3=CC(=O)CCC3)s2)c1
InChIInChI=1S/C21H17F3N4OS/c1-12-7-14(17-11-26-19(30-17)13-3-2-4-16(29)10-13)9-15(8-12)27-20-25-6-5-18(28-20)21(22,23)24/h5-11H,2-4H2,1H3,(H,25,27,28)
InChIKeyKJUBKCBPBAAAFA-UHFFFAOYSA-N
MW430.46 g/mol
LogP5.81
Rot. Bonds4

About 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-2-en-1-one

3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-2-en-1-one (PubChem CID 67430903) has the molecular formula C21H17F3N4OS and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-2-en-1-one
PubChem CID67430903
Molecular FormulaC21H17F3N4OS
Molecular Weight430.46 g/mol
Exact Mass430.11
IUPAC Name3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-2-en-1-one
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3=CC(=O)CCC3)s2)c1
InChIInChI=1S/C21H17F3N4OS/c1-12-7-14(17-11-26-19(30-17)13-3-2-4-16(29)10-13)9-15(8-12)27-20-25-6-5-18(28-20)21(22,23)24/h5-11H,2-4H2,1H3,(H,25,27,28)
InChIKeyKJUBKCBPBAAAFA-UHFFFAOYSA-N
XLogP5.81
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-2-en-1-one (CID 67430903) is 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-2-en-1-one is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3=CC(=O)CCC3)s2)c1.
What is the InChIKey of 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-2-en-1-one?
The InChIKey is KJUBKCBPBAAAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4OS/c1-12-7-14(17-11-26-19(30-17)13-3-2-4-16(29)10-13)9-15(8-12)27-20-25-6-5-18(28-20)21(22,23)24/h5-11H,2-4H2,1H3,(H,25,27,28).
What are the key properties of 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-2-en-1-one?
3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-2-en-1-one has a molecular weight of 430.46 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 67430903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).