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

C25H31F3N2O5 — CID 118549858

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

(3R,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one (PubChem CID 118549858) has the molecular formula C25H31F3N2O5 and a molecular weight of 496.53 g/mol. Its IUPAC name is (3R,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one.

Molecular Properties

• Compound Name: (3R,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one
• PubChem CID: 118549858
• Molecular Formula: C25H31F3N2O5
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.22
• IUPAC Name: (3R,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one
• SMILES: COCO[C@@]1(Cc2cc(OCc3ccccc3C(F)(F)F)ccn2)C(=O)N(COC)[C@H]1CC(C)C
• InChI: 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/t22-,24+/m0/s1
• InChIKey: DQZGEIHHQHRKRJ-LADGPHEKSA-N
• XLogP: 4.44
• TPSA: 70.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one?

The IUPAC name of (3R,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one (CID 118549858) is (3R,4S)-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 (3R,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one?

The canonical SMILES for (3R,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one is COCO[C@@]1(Cc2cc(OCc3ccccc3C(F)(F)F)ccn2)C(=O)N(COC)[C@H]1CC(C)C.

What is the InChIKey of (3R,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one?

The InChIKey is DQZGEIHHQHRKRJ-LADGPHEKSA-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/t22-,24+/m0/s1.

What are the key properties of (3R,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one?

(3R,4S)-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 (3R,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-[[2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methyl]azetidin-2-one is sourced from PubChem (CID 118549858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).