(3R,4S)-3-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one

C28H35F4N3O5 — CID 126736945

About (3R,4S)-3-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one

(3R,4S)-3-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one (PubChem CID 126736945) has the molecular formula C28H35F4N3O5 and a molecular weight of 569.60 g/mol. Its IUPAC name is (3R,4S)-3-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one.

Molecular Properties

• Compound Name: (3R,4S)-3-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one
• PubChem CID: 126736945
• Molecular Formula: C28H35F4N3O5
• Molecular Weight: 569.60 g/mol
• Exact Mass: 569.25
• IUPAC Name: (3R,4S)-3-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one
• SMILES: COCO[C@@]1(Cc2cc(N(CC(F)(F)F)C3CCCCC3)ccn2)C(=O)N(COC)[C@H]1COc1ccc(F)cc1
• InChI: InChI=1S/C28H35F4N3O5/c1-37-18-35-25(16-39-24-10-8-20(29)9-11-24)27(26(35)36,40-19-38-2)15-21-14-23(12-13-33-21)34(17-28(30,31)32)22-6-4-3-5-7-22/h8-14,22,25H,3-7,15-19H2,1-2H3/t25-,27+/m0/s1
• InChIKey: JZODJXXMPPCITC-AHKZPQOWSA-N
• XLogP: 4.72
• TPSA: 73.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one?

The IUPAC name of (3R,4S)-3-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one (CID 126736945) is (3R,4S)-3-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one.

What is the SMILES notation for (3R,4S)-3-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one?

The canonical SMILES for (3R,4S)-3-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one is COCO[C@@]1(Cc2cc(N(CC(F)(F)F)C3CCCCC3)ccn2)C(=O)N(COC)[C@H]1COc1ccc(F)cc1.

What is the InChIKey of (3R,4S)-3-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one?

The InChIKey is JZODJXXMPPCITC-AHKZPQOWSA-N. The full InChI is InChI=1S/C28H35F4N3O5/c1-37-18-35-25(16-39-24-10-8-20(29)9-11-24)27(26(35)36,40-19-38-2)15-21-14-23(12-13-33-21)34(17-28(30,31)32)22-6-4-3-5-7-22/h8-14,22,25H,3-7,15-19H2,1-2H3/t25-,27+/m0/s1.

What are the key properties of (3R,4S)-3-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one?

(3R,4S)-3-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one has a molecular weight of 569.60 g/mol, XLogP of 4.72, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-[(4-fluorophenoxy)methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one is sourced from PubChem (CID 126736945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).