(4-hydroxypiperidin-1-yl)-[5-[1-prop-1-en-2-yl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone

C17H18F3N3O2S — CID 162559924

IUPAC(4-hydroxypiperidin-1-yl)-[5-[1-prop-1-en-2-yl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone
SMILESC=C(C)n1nc(-c2ccc(C(=O)N3CCC(O)CC3)s2)cc1C(F)(F)F
InChIInChI=1S/C17H18F3N3O2S/c1-10(2)23-15(17(18,19)20)9-12(21-23)13-3-4-14(26-13)16(25)22-7-5-11(24)6-8-22/h3-4,9,11,24H,1,5-8H2,2H3
InChIKeyQNJVUGINALFRAI-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.72
Rot. Bonds3

About (4-hydroxypiperidin-1-yl)-[5-[1-prop-1-en-2-yl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone

(4-hydroxypiperidin-1-yl)-[5-[1-prop-1-en-2-yl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone (PubChem CID 162559924) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is (4-hydroxypiperidin-1-yl)-[5-[1-prop-1-en-2-yl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name(4-hydroxypiperidin-1-yl)-[5-[1-prop-1-en-2-yl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone
PubChem CID162559924
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC Name(4-hydroxypiperidin-1-yl)-[5-[1-prop-1-en-2-yl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone
SMILESC=C(C)n1nc(-c2ccc(C(=O)N3CCC(O)CC3)s2)cc1C(F)(F)F
InChIInChI=1S/C17H18F3N3O2S/c1-10(2)23-15(17(18,19)20)9-12(21-23)13-3-4-14(26-13)16(25)22-7-5-11(24)6-8-22/h3-4,9,11,24H,1,5-8H2,2H3
InChIKeyQNJVUGINALFRAI-UHFFFAOYSA-N
XLogP3.72
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxypiperidin-1-yl)-[5-[1-prop-1-en-2-yl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone?
The IUPAC name of (4-hydroxypiperidin-1-yl)-[5-[1-prop-1-en-2-yl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone (CID 162559924) is (4-hydroxypiperidin-1-yl)-[5-[1-prop-1-en-2-yl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone.
What is the SMILES notation for (4-hydroxypiperidin-1-yl)-[5-[1-prop-1-en-2-yl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone?
The canonical SMILES for (4-hydroxypiperidin-1-yl)-[5-[1-prop-1-en-2-yl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone is C=C(C)n1nc(-c2ccc(C(=O)N3CCC(O)CC3)s2)cc1C(F)(F)F.
What is the InChIKey of (4-hydroxypiperidin-1-yl)-[5-[1-prop-1-en-2-yl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone?
The InChIKey is QNJVUGINALFRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c1-10(2)23-15(17(18,19)20)9-12(21-23)13-3-4-14(26-13)16(25)22-7-5-11(24)6-8-22/h3-4,9,11,24H,1,5-8H2,2H3.
What are the key properties of (4-hydroxypiperidin-1-yl)-[5-[1-prop-1-en-2-yl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone?
(4-hydroxypiperidin-1-yl)-[5-[1-prop-1-en-2-yl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone has a molecular weight of 385.41 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxypiperidin-1-yl)-[5-[1-prop-1-en-2-yl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone is sourced from PubChem (CID 162559924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).