3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one

C25H31F3N2O5 — CID 126762848

IUPAC3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one
SMILESCOCOC1(Cc2cc(OCc3ccccc3C(F)(F)F)ccn2)C(=O)N(COC)C1CC(C)C
InChIInChI=1S/C25H31F3N2O5/c1-17(2)11-22-24(35-16-33-4,23(31)30(22)15-32-3)13-19-12-20(9-10-29-19)34-14-18-7-5-6-8-21(18)25(26,27)28/h5-10,12,17,22H,11,13-16H2,1-4H3
InChIKeyDQZGEIHHQHRKRJ-UHFFFAOYSA-N
MW496.53 g/mol
LogP4.44
Rot. Bonds12

About 3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one

3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one (PubChem CID 126762848) has the molecular formula C25H31F3N2O5 and a molecular weight of 496.53 g/mol. Its IUPAC name is 3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one.

Molecular Properties

Compound Name3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one
PubChem CID126762848
Molecular FormulaC25H31F3N2O5
Molecular Weight496.53 g/mol
Exact Mass496.22
IUPAC Name3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one
SMILESCOCOC1(Cc2cc(OCc3ccccc3C(F)(F)F)ccn2)C(=O)N(COC)C1CC(C)C
InChIInChI=1S/C25H31F3N2O5/c1-17(2)11-22-24(35-16-33-4,23(31)30(22)15-32-3)13-19-12-20(9-10-29-19)34-14-18-7-5-6-8-21(18)25(26,27)28/h5-10,12,17,22H,11,13-16H2,1-4H3
InChIKeyDQZGEIHHQHRKRJ-UHFFFAOYSA-N
XLogP4.44
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one?
The IUPAC name of 3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one (CID 126762848) is 3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one.
What is the SMILES notation for 3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one?
The canonical SMILES for 3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one is COCOC1(Cc2cc(OCc3ccccc3C(F)(F)F)ccn2)C(=O)N(COC)C1CC(C)C.
What is the InChIKey of 3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one?
The InChIKey is DQZGEIHHQHRKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O5/c1-17(2)11-22-24(35-16-33-4,23(31)30(22)15-32-3)13-19-12-20(9-10-29-19)34-14-18-7-5-6-8-21(18)25(26,27)28/h5-10,12,17,22H,11,13-16H2,1-4H3.
What are the key properties of 3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one?
3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one has a molecular weight of 496.53 g/mol, XLogP of 4.44, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one is sourced from PubChem (CID 126762848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).