1-[3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone

C16H14ClF3N2O2 — CID 22012101

IUPAC1-[3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone
SMILESCC(=O)c1c(C(F)(F)F)c(-c2cccnc2Cl)n2c1C(O)CCC2
InChIInChI=1S/C16H14ClF3N2O2/c1-8(23)11-12(16(18,19)20)13(9-4-2-6-21-15(9)17)22-7-3-5-10(24)14(11)22/h2,4,6,10,24H,3,5,7H2,1H3
InChIKeyDCBFEEIIUJLDLH-UHFFFAOYSA-N
MW358.75 g/mol
LogP4.25
Rot. Bonds2

About 1-[3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone

1-[3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone (PubChem CID 22012101) has the molecular formula C16H14ClF3N2O2 and a molecular weight of 358.75 g/mol. Its IUPAC name is 1-[3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone
PubChem CID22012101
Molecular FormulaC16H14ClF3N2O2
Molecular Weight358.75 g/mol
Exact Mass358.07
IUPAC Name1-[3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone
SMILESCC(=O)c1c(C(F)(F)F)c(-c2cccnc2Cl)n2c1C(O)CCC2
InChIInChI=1S/C16H14ClF3N2O2/c1-8(23)11-12(16(18,19)20)13(9-4-2-6-21-15(9)17)22-7-3-5-10(24)14(11)22/h2,4,6,10,24H,3,5,7H2,1H3
InChIKeyDCBFEEIIUJLDLH-UHFFFAOYSA-N
XLogP4.25
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.75
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone?
The IUPAC name of 1-[3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone (CID 22012101) is 1-[3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone?
The canonical SMILES for 1-[3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone is CC(=O)c1c(C(F)(F)F)c(-c2cccnc2Cl)n2c1C(O)CCC2.
What is the InChIKey of 1-[3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone?
The InChIKey is DCBFEEIIUJLDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O2/c1-8(23)11-12(16(18,19)20)13(9-4-2-6-21-15(9)17)22-7-3-5-10(24)14(11)22/h2,4,6,10,24H,3,5,7H2,1H3.
What are the key properties of 1-[3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone?
1-[3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone has a molecular weight of 358.75 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone is sourced from PubChem (CID 22012101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).