[6-chloro-1-oxo-2-(piperidin-4-ylmethyl)-3,4-dihydroisoquinolin-3-yl] 2,2,2-trifluoroacetate

C17H18ClF3N2O3 — CID 140570700

IUPAC[6-chloro-1-oxo-2-(piperidin-4-ylmethyl)-3,4-dihydroisoquinolin-3-yl] 2,2,2-trifluoroacetate
SMILESO=C1c2ccc(Cl)cc2CC(OC(=O)C(F)(F)F)N1CC1CCNCC1
InChIInChI=1S/C17H18ClF3N2O3/c18-12-1-2-13-11(7-12)8-14(26-16(25)17(19,20)21)23(15(13)24)9-10-3-5-22-6-4-10/h1-2,7,10,14,22H,3-6,8-9H2
InChIKeyPUWNAKGBBYULQJ-UHFFFAOYSA-N
MW390.79 g/mol
LogP2.77
Rot. Bonds3

About [6-chloro-1-oxo-2-(piperidin-4-ylmethyl)-3,4-dihydroisoquinolin-3-yl] 2,2,2-trifluoroacetate

[6-chloro-1-oxo-2-(piperidin-4-ylmethyl)-3,4-dihydroisoquinolin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 140570700) has the molecular formula C17H18ClF3N2O3 and a molecular weight of 390.79 g/mol. Its IUPAC name is [6-chloro-1-oxo-2-(piperidin-4-ylmethyl)-3,4-dihydroisoquinolin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-chloro-1-oxo-2-(piperidin-4-ylmethyl)-3,4-dihydroisoquinolin-3-yl] 2,2,2-trifluoroacetate
PubChem CID140570700
Molecular FormulaC17H18ClF3N2O3
Molecular Weight390.79 g/mol
Exact Mass390.10
IUPAC Name[6-chloro-1-oxo-2-(piperidin-4-ylmethyl)-3,4-dihydroisoquinolin-3-yl] 2,2,2-trifluoroacetate
SMILESO=C1c2ccc(Cl)cc2CC(OC(=O)C(F)(F)F)N1CC1CCNCC1
InChIInChI=1S/C17H18ClF3N2O3/c18-12-1-2-13-11(7-12)8-14(26-16(25)17(19,20)21)23(15(13)24)9-10-3-5-22-6-4-10/h1-2,7,10,14,22H,3-6,8-9H2
InChIKeyPUWNAKGBBYULQJ-UHFFFAOYSA-N
XLogP2.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.79
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-oxo-2-(piperidin-4-ylmethyl)-3,4-dihydroisoquinolin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [6-chloro-1-oxo-2-(piperidin-4-ylmethyl)-3,4-dihydroisoquinolin-3-yl] 2,2,2-trifluoroacetate (CID 140570700) is [6-chloro-1-oxo-2-(piperidin-4-ylmethyl)-3,4-dihydroisoquinolin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6-chloro-1-oxo-2-(piperidin-4-ylmethyl)-3,4-dihydroisoquinolin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6-chloro-1-oxo-2-(piperidin-4-ylmethyl)-3,4-dihydroisoquinolin-3-yl] 2,2,2-trifluoroacetate is O=C1c2ccc(Cl)cc2CC(OC(=O)C(F)(F)F)N1CC1CCNCC1.
What is the InChIKey of [6-chloro-1-oxo-2-(piperidin-4-ylmethyl)-3,4-dihydroisoquinolin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is PUWNAKGBBYULQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N2O3/c18-12-1-2-13-11(7-12)8-14(26-16(25)17(19,20)21)23(15(13)24)9-10-3-5-22-6-4-10/h1-2,7,10,14,22H,3-6,8-9H2.
What are the key properties of [6-chloro-1-oxo-2-(piperidin-4-ylmethyl)-3,4-dihydroisoquinolin-3-yl] 2,2,2-trifluoroacetate?
[6-chloro-1-oxo-2-(piperidin-4-ylmethyl)-3,4-dihydroisoquinolin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 390.79 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-oxo-2-(piperidin-4-ylmethyl)-3,4-dihydroisoquinolin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140570700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).