(3R,4S)-3-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)azetidin-2-one

C23H34F2N2O5 — CID 118549741

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

(3R,4S)-3-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)azetidin-2-one (PubChem CID 118549741) has the molecular formula C23H34F2N2O5 and a molecular weight of 456.53 g/mol. Its IUPAC name is (3R,4S)-3-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)azetidin-2-one.

Molecular Properties

• Compound Name: (3R,4S)-3-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)azetidin-2-one
• PubChem CID: 118549741
• Molecular Formula: C23H34F2N2O5
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.24
• IUPAC Name: (3R,4S)-3-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)azetidin-2-one
• SMILES: COCO[C@@]1(Cc2cc(OC3CCC(F)(F)CC3)ccn2)C(=O)N(COC)[C@H]1CC(C)C
• InChI: InChI=1S/C23H34F2N2O5/c1-16(2)11-20-23(31-15-30-4,21(28)27(20)14-29-3)13-17-12-19(7-10-26-17)32-18-5-8-22(24,25)9-6-18/h7,10,12,16,18,20H,5-6,8-9,11,13-15H2,1-4H3/t20-,23+/m0/s1
• InChIKey: DBISKLARJHCDGR-NZQKXSOJSA-N
• XLogP: 3.80
• TPSA: 70.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	3.80
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-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)azetidin-2-one?

The IUPAC name of (3R,4S)-3-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)azetidin-2-one (CID 118549741) is (3R,4S)-3-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)azetidin-2-one.

What is the SMILES notation for (3R,4S)-3-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)azetidin-2-one?

The canonical SMILES for (3R,4S)-3-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)azetidin-2-one is COCO[C@@]1(Cc2cc(OC3CCC(F)(F)CC3)ccn2)C(=O)N(COC)[C@H]1CC(C)C.

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

The InChIKey is DBISKLARJHCDGR-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H34F2N2O5/c1-16(2)11-20-23(31-15-30-4,21(28)27(20)14-29-3)13-17-12-19(7-10-26-17)32-18-5-8-22(24,25)9-6-18/h7,10,12,16,18,20H,5-6,8-9,11,13-15H2,1-4H3/t20-,23+/m0/s1.

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

(3R,4S)-3-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)azetidin-2-one has a molecular weight of 456.53 g/mol, XLogP of 3.80, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[[4-(4,4-difluorocyclohexyl)oxy-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)azetidin-2-one is sourced from PubChem (CID 118549741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).