1-[3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone

C20H23ClF3N3O2 — CID 167426952

IUPAC1-[3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC1(CO)CCN(c2cc(Cl)ncc2C#CC2CCN(C(=O)C(F)(F)F)C2)CC1
InChIInChI=1S/C20H23ClF3N3O2/c1-19(13-28)5-8-26(9-6-19)16-10-17(21)25-11-15(16)3-2-14-4-7-27(12-14)18(29)20(22,23)24/h10-11,14,28H,4-9,12-13H2,1H3
InChIKeyLEJPYVAUDZGKFE-UHFFFAOYSA-N
MW429.87 g/mol
LogP3.10
Rot. Bonds2

About 1-[3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone

1-[3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 167426952) has the molecular formula C20H23ClF3N3O2 and a molecular weight of 429.87 g/mol. Its IUPAC name is 1-[3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID167426952
Molecular FormulaC20H23ClF3N3O2
Molecular Weight429.87 g/mol
Exact Mass429.14
IUPAC Name1-[3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC1(CO)CCN(c2cc(Cl)ncc2C#CC2CCN(C(=O)C(F)(F)F)C2)CC1
InChIInChI=1S/C20H23ClF3N3O2/c1-19(13-28)5-8-26(9-6-19)16-10-17(21)25-11-15(16)3-2-14-4-7-27(12-14)18(29)20(22,23)24/h10-11,14,28H,4-9,12-13H2,1H3
InChIKeyLEJPYVAUDZGKFE-UHFFFAOYSA-N
XLogP3.10
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.87
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone 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-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 167426952) is 1-[3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is CC1(CO)CCN(c2cc(Cl)ncc2C#CC2CCN(C(=O)C(F)(F)F)C2)CC1.
What is the InChIKey of 1-[3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is LEJPYVAUDZGKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N3O2/c1-19(13-28)5-8-26(9-6-19)16-10-17(21)25-11-15(16)3-2-14-4-7-27(12-14)18(29)20(22,23)24/h10-11,14,28H,4-9,12-13H2,1H3.
What are the key properties of 1-[3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 429.87 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[6-chloro-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 167426952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).