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

C22H29F3N2O3 — CID 135173530

IUPAC4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-propan-2-yloxyprop-1-ynyl)-6-(trifluoromethyl)pyridine
SMILESCOC1CC(OC2CCN(c3cc(C#CCOC(C)C)nc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C22H29F3N2O3/c1-15(2)29-10-4-5-16-11-17(12-21(26-16)22(23,24)25)27-8-6-18(7-9-27)30-20-13-19(14-20)28-3/h11-12,15,18-20H,6-10,13-14H2,1-3H3
InChIKeyYMMQGSYUEUREGB-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.04
Rot. Bonds6

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

4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-propan-2-yloxyprop-1-ynyl)-6-(trifluoromethyl)pyridine (PubChem CID 135173530) has the molecular formula C22H29F3N2O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-propan-2-yloxyprop-1-ynyl)-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-propan-2-yloxyprop-1-ynyl)-6-(trifluoromethyl)pyridine
PubChem CID135173530
Molecular FormulaC22H29F3N2O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC Name4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-propan-2-yloxyprop-1-ynyl)-6-(trifluoromethyl)pyridine
SMILESCOC1CC(OC2CCN(c3cc(C#CCOC(C)C)nc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C22H29F3N2O3/c1-15(2)29-10-4-5-16-11-17(12-21(26-16)22(23,24)25)27-8-6-18(7-9-27)30-20-13-19(14-20)28-3/h11-12,15,18-20H,6-10,13-14H2,1-3H3
InChIKeyYMMQGSYUEUREGB-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-propan-2-yloxyprop-1-ynyl)-6-(trifluoromethyl)pyridine?
The IUPAC name of 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-propan-2-yloxyprop-1-ynyl)-6-(trifluoromethyl)pyridine (CID 135173530) is 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-propan-2-yloxyprop-1-ynyl)-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-propan-2-yloxyprop-1-ynyl)-6-(trifluoromethyl)pyridine?
The canonical SMILES for 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-propan-2-yloxyprop-1-ynyl)-6-(trifluoromethyl)pyridine is COC1CC(OC2CCN(c3cc(C#CCOC(C)C)nc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-propan-2-yloxyprop-1-ynyl)-6-(trifluoromethyl)pyridine?
The InChIKey is YMMQGSYUEUREGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O3/c1-15(2)29-10-4-5-16-11-17(12-21(26-16)22(23,24)25)27-8-6-18(7-9-27)30-20-13-19(14-20)28-3/h11-12,15,18-20H,6-10,13-14H2,1-3H3.
What are the key properties of 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-propan-2-yloxyprop-1-ynyl)-6-(trifluoromethyl)pyridine?
4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-propan-2-yloxyprop-1-ynyl)-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 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-propan-2-yloxyprop-1-ynyl)-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 135173530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).