2-(3-methoxyprop-1-ynyl)-4-[4-(3-propan-2-yloxycyclobutyl)oxypiperidin-1-yl]-6-(trifluoromethyl)pyridine

C22H29F3N2O3 — CID 134581754

IUPAC2-(3-methoxyprop-1-ynyl)-4-[4-(3-propan-2-yloxycyclobutyl)oxypiperidin-1-yl]-6-(trifluoromethyl)pyridine
SMILESCOCC#Cc1cc(N2CCC(OC3CC(OC(C)C)C3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C22H29F3N2O3/c1-15(2)29-19-13-20(14-19)30-18-6-8-27(9-7-18)17-11-16(5-4-10-28-3)26-21(12-17)22(23,24)25/h11-12,15,18-20H,6-10,13-14H2,1-3H3
InChIKeyPYNFYOMDQDNURA-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.04
Rot. Bonds6

About 2-(3-methoxyprop-1-ynyl)-4-[4-(3-propan-2-yloxycyclobutyl)oxypiperidin-1-yl]-6-(trifluoromethyl)pyridine

2-(3-methoxyprop-1-ynyl)-4-[4-(3-propan-2-yloxycyclobutyl)oxypiperidin-1-yl]-6-(trifluoromethyl)pyridine (PubChem CID 134581754) has the molecular formula C22H29F3N2O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-(3-methoxyprop-1-ynyl)-4-[4-(3-propan-2-yloxycyclobutyl)oxypiperidin-1-yl]-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(3-methoxyprop-1-ynyl)-4-[4-(3-propan-2-yloxycyclobutyl)oxypiperidin-1-yl]-6-(trifluoromethyl)pyridine
PubChem CID134581754
Molecular FormulaC22H29F3N2O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC Name2-(3-methoxyprop-1-ynyl)-4-[4-(3-propan-2-yloxycyclobutyl)oxypiperidin-1-yl]-6-(trifluoromethyl)pyridine
SMILESCOCC#Cc1cc(N2CCC(OC3CC(OC(C)C)C3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C22H29F3N2O3/c1-15(2)29-19-13-20(14-19)30-18-6-8-27(9-7-18)17-11-16(5-4-10-28-3)26-21(12-17)22(23,24)25/h11-12,15,18-20H,6-10,13-14H2,1-3H3
InChIKeyPYNFYOMDQDNURA-UHFFFAOYSA-N
XLogP4.04
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-methoxyprop-1-ynyl)-4-[4-(3-propan-2-yloxycyclobutyl)oxypiperidin-1-yl]-6-(trifluoromethyl)pyridine 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 2-(3-methoxyprop-1-ynyl)-4-[4-(3-propan-2-yloxycyclobutyl)oxypiperidin-1-yl]-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-(3-methoxyprop-1-ynyl)-4-[4-(3-propan-2-yloxycyclobutyl)oxypiperidin-1-yl]-6-(trifluoromethyl)pyridine (CID 134581754) is 2-(3-methoxyprop-1-ynyl)-4-[4-(3-propan-2-yloxycyclobutyl)oxypiperidin-1-yl]-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(3-methoxyprop-1-ynyl)-4-[4-(3-propan-2-yloxycyclobutyl)oxypiperidin-1-yl]-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(3-methoxyprop-1-ynyl)-4-[4-(3-propan-2-yloxycyclobutyl)oxypiperidin-1-yl]-6-(trifluoromethyl)pyridine is COCC#Cc1cc(N2CCC(OC3CC(OC(C)C)C3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-(3-methoxyprop-1-ynyl)-4-[4-(3-propan-2-yloxycyclobutyl)oxypiperidin-1-yl]-6-(trifluoromethyl)pyridine?
The InChIKey is PYNFYOMDQDNURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O3/c1-15(2)29-19-13-20(14-19)30-18-6-8-27(9-7-18)17-11-16(5-4-10-28-3)26-21(12-17)22(23,24)25/h11-12,15,18-20H,6-10,13-14H2,1-3H3.
What are the key properties of 2-(3-methoxyprop-1-ynyl)-4-[4-(3-propan-2-yloxycyclobutyl)oxypiperidin-1-yl]-6-(trifluoromethyl)pyridine?
2-(3-methoxyprop-1-ynyl)-4-[4-(3-propan-2-yloxycyclobutyl)oxypiperidin-1-yl]-6-(trifluoromethyl)pyridine has a molecular weight of 426.48 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyprop-1-ynyl)-4-[4-(3-propan-2-yloxycyclobutyl)oxypiperidin-1-yl]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 134581754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).