(3R,4S)-3-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one

C26H32F3N3O6 — CID 126762802

About (3R,4S)-3-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one

(3R,4S)-3-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one (PubChem CID 126762802) has the molecular formula C26H32F3N3O6 and a molecular weight of 539.55 g/mol. Its IUPAC name is (3R,4S)-3-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one.

Molecular Properties

• Compound Name: (3R,4S)-3-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one
• PubChem CID: 126762802
• Molecular Formula: C26H32F3N3O6
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.22
• IUPAC Name: (3R,4S)-3-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one
• SMILES: COCO[C@@]1(Cc2cc(OCCCC3CC3)ccn2)C(=O)N(COC)[C@H]1COc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C26H32F3N3O6/c1-34-16-32-22(15-37-23-8-7-19(14-31-23)26(27,28)29)25(24(32)33,38-17-35-2)13-20-12-21(9-10-30-20)36-11-3-4-18-5-6-18/h7-10,12,14,18,22H,3-6,11,13,15-17H2,1-2H3/t22-,25+/m0/s1
• InChIKey: LIHDOQYUHUCMLE-WIOPSUGQSA-N
• XLogP: 3.86
• TPSA: 92.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one?

The IUPAC name of (3R,4S)-3-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one (CID 126762802) is (3R,4S)-3-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one.

What is the SMILES notation for (3R,4S)-3-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one?

The canonical SMILES for (3R,4S)-3-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one is COCO[C@@]1(Cc2cc(OCCCC3CC3)ccn2)C(=O)N(COC)[C@H]1COc1ccc(C(F)(F)F)cn1.

What is the InChIKey of (3R,4S)-3-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one?

The InChIKey is LIHDOQYUHUCMLE-WIOPSUGQSA-N. The full InChI is InChI=1S/C26H32F3N3O6/c1-34-16-32-22(15-37-23-8-7-19(14-31-23)26(27,28)29)25(24(32)33,38-17-35-2)13-20-12-21(9-10-30-20)36-11-3-4-18-5-6-18/h7-10,12,14,18,22H,3-6,11,13,15-17H2,1-2H3/t22-,25+/m0/s1.

What are the key properties of (3R,4S)-3-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one?

(3R,4S)-3-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one has a molecular weight of 539.55 g/mol, XLogP of 3.86, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one is sourced from PubChem (CID 126762802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).