4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-3-methyl-2-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)-2,3-dihydropyridine

C23H33F3N2O3 — CID 162617266

IUPAC4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-3-methyl-2-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)-2,3-dihydropyridine
SMILESCOC1CC(OC2CCN(C3=C(C(F)(F)F)C=NC(C#CCOC(C)C)C3C)CC2)C1
InChIInChI=1S/C23H33F3N2O3/c1-15(2)30-11-5-6-21-16(3)22(20(14-27-21)23(24,25)26)28-9-7-17(8-10-28)31-19-12-18(13-19)29-4/h14-19,21H,7-13H2,1-4H3
InChIKeyOTERCMZZNVMRBR-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.98
Rot. Bonds6

About 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-3-methyl-2-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)-2,3-dihydropyridine

4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-3-methyl-2-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)-2,3-dihydropyridine (PubChem CID 162617266) has the molecular formula C23H33F3N2O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-3-methyl-2-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)-2,3-dihydropyridine.

Molecular Properties

Compound Name4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-3-methyl-2-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)-2,3-dihydropyridine
PubChem CID162617266
Molecular FormulaC23H33F3N2O3
Molecular Weight442.52 g/mol
Exact Mass442.24
IUPAC Name4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-3-methyl-2-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)-2,3-dihydropyridine
SMILESCOC1CC(OC2CCN(C3=C(C(F)(F)F)C=NC(C#CCOC(C)C)C3C)CC2)C1
InChIInChI=1S/C23H33F3N2O3/c1-15(2)30-11-5-6-21-16(3)22(20(14-27-21)23(24,25)26)28-9-7-17(8-10-28)31-19-12-18(13-19)29-4/h14-19,21H,7-13H2,1-4H3
InChIKeyOTERCMZZNVMRBR-UHFFFAOYSA-N
XLogP3.98
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.98
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]-3-methyl-2-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)-2,3-dihydropyridine?
The IUPAC name of 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-3-methyl-2-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)-2,3-dihydropyridine (CID 162617266) is 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-3-methyl-2-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)-2,3-dihydropyridine.
What is the SMILES notation for 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-3-methyl-2-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)-2,3-dihydropyridine?
The canonical SMILES for 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-3-methyl-2-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)-2,3-dihydropyridine is COC1CC(OC2CCN(C3=C(C(F)(F)F)C=NC(C#CCOC(C)C)C3C)CC2)C1.
What is the InChIKey of 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-3-methyl-2-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)-2,3-dihydropyridine?
The InChIKey is OTERCMZZNVMRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N2O3/c1-15(2)30-11-5-6-21-16(3)22(20(14-27-21)23(24,25)26)28-9-7-17(8-10-28)31-19-12-18(13-19)29-4/h14-19,21H,7-13H2,1-4H3.
What are the key properties of 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-3-methyl-2-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)-2,3-dihydropyridine?
4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-3-methyl-2-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)-2,3-dihydropyridine has a molecular weight of 442.52 g/mol, XLogP of 3.98, 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]-3-methyl-2-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)-2,3-dihydropyridine is sourced from PubChem (CID 162617266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).