3-ethoxy-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylic acid

C18H19F3N2O3 — CID 166552588

IUPAC3-ethoxy-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylic acid
SMILESCCOc1cc2cc(C(=O)O)ccc2c(N2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C18H19F3N2O3/c1-2-26-15-10-12-9-11(17(24)25)3-4-14(12)16(22-15)23-7-5-13(6-8-23)18(19,20)21/h3-4,9-10,13H,2,5-8H2,1H3,(H,24,25)
InChIKeyJJJALGJGTURFLD-UHFFFAOYSA-N
MW368.36 g/mol
LogP4.11
Rot. Bonds4

About 3-ethoxy-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylic acid

3-ethoxy-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylic acid (PubChem CID 166552588) has the molecular formula C18H19F3N2O3 and a molecular weight of 368.36 g/mol. Its IUPAC name is 3-ethoxy-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylic acid
PubChem CID166552588
Molecular FormulaC18H19F3N2O3
Molecular Weight368.36 g/mol
Exact Mass368.13
IUPAC Name3-ethoxy-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylic acid
SMILESCCOc1cc2cc(C(=O)O)ccc2c(N2CCC(C(F)(F)F)CC2)n1
InChIInChI=1S/C18H19F3N2O3/c1-2-26-15-10-12-9-11(17(24)25)3-4-14(12)16(22-15)23-7-5-13(6-8-23)18(19,20)21/h3-4,9-10,13H,2,5-8H2,1H3,(H,24,25)
InChIKeyJJJALGJGTURFLD-UHFFFAOYSA-N
XLogP4.11
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylic acid?
The IUPAC name of 3-ethoxy-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylic acid (CID 166552588) is 3-ethoxy-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 3-ethoxy-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylic acid?
The canonical SMILES for 3-ethoxy-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylic acid is CCOc1cc2cc(C(=O)O)ccc2c(N2CCC(C(F)(F)F)CC2)n1.
What is the InChIKey of 3-ethoxy-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylic acid?
The InChIKey is JJJALGJGTURFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3/c1-2-26-15-10-12-9-11(17(24)25)3-4-14(12)16(22-15)23-7-5-13(6-8-23)18(19,20)21/h3-4,9-10,13H,2,5-8H2,1H3,(H,24,25).
What are the key properties of 3-ethoxy-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylic acid?
3-ethoxy-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylic acid has a molecular weight of 368.36 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 166552588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).