4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-amine

C19H13F7N6S — CID 155539872

IUPAC4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-amine
SMILESCc1cn(-c2ccc(-c3csc(Nc4cc(C(F)(F)F)nn4CC(F)(F)F)n3)cc2F)cn1
InChIInChI=1S/C19H13F7N6S/c1-10-6-31(9-27-10)14-3-2-11(4-12(14)20)13-7-33-17(28-13)29-16-5-15(19(24,25)26)30-32(16)8-18(21,22)23/h2-7,9H,8H2,1H3,(H,28,29)
InChIKeyKHKKPDMEQCQQKW-UHFFFAOYSA-N
MW490.41 g/mol
LogP5.96
Rot. Bonds5

About 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-amine

4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-amine (PubChem CID 155539872) has the molecular formula C19H13F7N6S and a molecular weight of 490.41 g/mol. Its IUPAC name is 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-amine
PubChem CID155539872
Molecular FormulaC19H13F7N6S
Molecular Weight490.41 g/mol
Exact Mass490.08
IUPAC Name4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-amine
SMILESCc1cn(-c2ccc(-c3csc(Nc4cc(C(F)(F)F)nn4CC(F)(F)F)n3)cc2F)cn1
InChIInChI=1S/C19H13F7N6S/c1-10-6-31(9-27-10)14-3-2-11(4-12(14)20)13-7-33-17(28-13)29-16-5-15(19(24,25)26)30-32(16)8-18(21,22)23/h2-7,9H,8H2,1H3,(H,28,29)
InChIKeyKHKKPDMEQCQQKW-UHFFFAOYSA-N
XLogP5.96
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.41
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-amine (CID 155539872) is 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-amine is Cc1cn(-c2ccc(-c3csc(Nc4cc(C(F)(F)F)nn4CC(F)(F)F)n3)cc2F)cn1.
What is the InChIKey of 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-amine?
The InChIKey is KHKKPDMEQCQQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F7N6S/c1-10-6-31(9-27-10)14-3-2-11(4-12(14)20)13-7-33-17(28-13)29-16-5-15(19(24,25)26)30-32(16)8-18(21,22)23/h2-7,9H,8H2,1H3,(H,28,29).
What are the key properties of 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-amine?
4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-amine has a molecular weight of 490.41 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 155539872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).