(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one

C17H15ClF3NOS — CID 46530776

IUPAC(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1sc2ccccc2c1Cl)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C17H15ClF3NOS/c18-16-12-5-1-2-6-13(12)24-14(16)7-8-15(23)22-9-3-4-11(10-22)17(19,20)21/h1-2,5-8,11H,3-4,9-10H2/b8-7+
InChIKeyFPGVLUKCERATCU-BQYQJAHWSA-N
MW373.83 g/mol
LogP5.37
Rot. Bonds2

About (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 46530776) has the molecular formula C17H15ClF3NOS and a molecular weight of 373.83 g/mol. Its IUPAC name is (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID46530776
Molecular FormulaC17H15ClF3NOS
Molecular Weight373.83 g/mol
Exact Mass373.05
IUPAC Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1sc2ccccc2c1Cl)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C17H15ClF3NOS/c18-16-12-5-1-2-6-13(12)24-14(16)7-8-15(23)22-9-3-4-11(10-22)17(19,20)21/h1-2,5-8,11H,3-4,9-10H2/b8-7+
InChIKeyFPGVLUKCERATCU-BQYQJAHWSA-N
XLogP5.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.83
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one (CID 46530776) is (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1sc2ccccc2c1Cl)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is FPGVLUKCERATCU-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H15ClF3NOS/c18-16-12-5-1-2-6-13(12)24-14(16)7-8-15(23)22-9-3-4-11(10-22)17(19,20)21/h1-2,5-8,11H,3-4,9-10H2/b8-7+.
What are the key properties of (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 373.83 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 46530776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).