5-ethenyl-2-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1,3-thiazole;N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine

C22H27F6N3S — CID 142920661

IUPAC5-ethenyl-2-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1,3-thiazole;N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine
SMILESC=Cc1sc(CCN2CCCC2)nc1C(F)(F)F.CNC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2S.C10H12F3N/c1-2-9-11(12(13,14)15)16-10(18-9)5-8-17-6-3-4-7-17;1-7(14-2)8-4-3-5-9(6-8)10(11,12)13/h2H,1,3-8H2;3-7,14H,1-2H3
InChIKeyIUZMIJGYBIKKKY-UHFFFAOYSA-N
MW479.53 g/mol
LogP6.43
Rot. Bonds6

About 5-ethenyl-2-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1,3-thiazole;N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine

5-ethenyl-2-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1,3-thiazole;N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 142920661) has the molecular formula C22H27F6N3S and a molecular weight of 479.53 g/mol. Its IUPAC name is 5-ethenyl-2-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1,3-thiazole;N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name5-ethenyl-2-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1,3-thiazole;N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine
PubChem CID142920661
Molecular FormulaC22H27F6N3S
Molecular Weight479.53 g/mol
Exact Mass479.18
IUPAC Name5-ethenyl-2-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1,3-thiazole;N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine
SMILESC=Cc1sc(CCN2CCCC2)nc1C(F)(F)F.CNC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2S.C10H12F3N/c1-2-9-11(12(13,14)15)16-10(18-9)5-8-17-6-3-4-7-17;1-7(14-2)8-4-3-5-9(6-8)10(11,12)13/h2H,1,3-8H2;3-7,14H,1-2H3
InChIKeyIUZMIJGYBIKKKY-UHFFFAOYSA-N
XLogP6.43
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1,3-thiazole;N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 5-ethenyl-2-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1,3-thiazole;N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine (CID 142920661) is 5-ethenyl-2-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1,3-thiazole;N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 5-ethenyl-2-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1,3-thiazole;N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 5-ethenyl-2-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1,3-thiazole;N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine is C=Cc1sc(CCN2CCCC2)nc1C(F)(F)F.CNC(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-ethenyl-2-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1,3-thiazole;N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is IUZMIJGYBIKKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2S.C10H12F3N/c1-2-9-11(12(13,14)15)16-10(18-9)5-8-17-6-3-4-7-17;1-7(14-2)8-4-3-5-9(6-8)10(11,12)13/h2H,1,3-8H2;3-7,14H,1-2H3.
What are the key properties of 5-ethenyl-2-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1,3-thiazole;N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine?
5-ethenyl-2-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1,3-thiazole;N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 479.53 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1,3-thiazole;N-methyl-1-[3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 142920661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).