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

C25H30F3N3O6 — CID 118549890

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

(3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one (PubChem CID 118549890) has the molecular formula C25H30F3N3O6 and a molecular weight of 525.52 g/mol. Its IUPAC name is (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one.

Molecular Properties

• Compound Name: (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one
• PubChem CID: 118549890
• Molecular Formula: C25H30F3N3O6
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.21
• IUPAC Name: (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one
• SMILES: COCO[C@@]1(Cc2cc(OCCC3CC3)ccn2)C(=O)N(COC)[C@H]1COc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C25H30F3N3O6/c1-33-15-31-21(14-36-22-6-5-18(13-30-22)25(26,27)28)24(23(31)32,37-16-34-2)12-19-11-20(7-9-29-19)35-10-8-17-3-4-17/h5-7,9,11,13,17,21H,3-4,8,10,12,14-16H2,1-2H3/t21-,24+/m0/s1
• InChIKey: QRPNMEPHERWCGB-XUZZJYLKSA-N
• XLogP: 3.47
• TPSA: 92.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one?

The IUPAC name of (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one (CID 118549890) is (3R,4S)-3-[[4-(2-cyclopropylethoxy)-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-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one?

The canonical SMILES for (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one is COCO[C@@]1(Cc2cc(OCCC3CC3)ccn2)C(=O)N(COC)[C@H]1COc1ccc(C(F)(F)F)cn1.

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

The InChIKey is QRPNMEPHERWCGB-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H30F3N3O6/c1-33-15-31-21(14-36-22-6-5-18(13-30-22)25(26,27)28)24(23(31)32,37-16-34-2)12-19-11-20(7-9-29-19)35-10-8-17-3-4-17/h5-7,9,11,13,17,21H,3-4,8,10,12,14-16H2,1-2H3/t21-,24+/m0/s1.

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

(3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one has a molecular weight of 525.52 g/mol, XLogP of 3.47, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidin-2-one is sourced from PubChem (CID 118549890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).