1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]prop-2-en-1-one

C18H19F3N4O2S — CID 67470659

IUPAC1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]prop-2-en-1-one
SMILESC=CC(=O)c1csc(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)n1
InChIInChI=1S/C18H19F3N4O2S/c1-3-14(26)13-10-28-17(22-13)12-4-6-24(7-5-12)16(27)9-25-11(2)8-15(23-25)18(19,20)21/h3,8,10,12H,1,4-7,9H2,2H3
InChIKeyIKHJTJXUYFDFMS-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.44
Rot. Bonds5

About 1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]prop-2-en-1-one

1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]prop-2-en-1-one (PubChem CID 67470659) has the molecular formula C18H19F3N4O2S and a molecular weight of 412.44 g/mol. Its IUPAC name is 1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]prop-2-en-1-one
PubChem CID67470659
Molecular FormulaC18H19F3N4O2S
Molecular Weight412.44 g/mol
Exact Mass412.12
IUPAC Name1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]prop-2-en-1-one
SMILESC=CC(=O)c1csc(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)n1
InChIInChI=1S/C18H19F3N4O2S/c1-3-14(26)13-10-28-17(22-13)12-4-6-24(7-5-12)16(27)9-25-11(2)8-15(23-25)18(19,20)21/h3,8,10,12H,1,4-7,9H2,2H3
InChIKeyIKHJTJXUYFDFMS-UHFFFAOYSA-N
XLogP3.44
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]prop-2-en-1-one (CID 67470659) is 1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]prop-2-en-1-one is C=CC(=O)c1csc(C2CCN(C(=O)Cn3nc(C(F)(F)F)cc3C)CC2)n1.
What is the InChIKey of 1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]prop-2-en-1-one?
The InChIKey is IKHJTJXUYFDFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2S/c1-3-14(26)13-10-28-17(22-13)12-4-6-24(7-5-12)16(27)9-25-11(2)8-15(23-25)18(19,20)21/h3,8,10,12H,1,4-7,9H2,2H3.
What are the key properties of 1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]prop-2-en-1-one?
1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]prop-2-en-1-one has a molecular weight of 412.44 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 67470659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).