ethyl (4R,5R,6R)-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

C22H22ClF3N2O6 — CID 97038298

About ethyl (4R,5R,6R)-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

ethyl (4R,5R,6R)-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (PubChem CID 97038298) has the molecular formula C22H22ClF3N2O6 and a molecular weight of 502.87 g/mol. Its IUPAC name is ethyl (4R,5R,6R)-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R,5R,6R)-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
• PubChem CID: 97038298
• Molecular Formula: C22H22ClF3N2O6
• Molecular Weight: 502.87 g/mol
• Exact Mass: 502.11
• IUPAC Name: ethyl (4R,5R,6R)-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@H](c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)NC(=O)N[C@]1(O)C(F)(F)F
• InChI: InChI=1S/C22H22ClF3N2O6/c1-3-33-19(29)17-18(27-20(30)28-21(17,31)22(24,25)26)13-6-9-15(16(10-13)32-2)34-11-12-4-7-14(23)8-5-12/h4-10,17-18,31H,3,11H2,1-2H3,(H2,27,28,30)/t17-,18-,21+/m0/s1
• InChIKey: IEKNZGYFYSDMLS-BBTUJRGHSA-N
• XLogP: 3.71
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.87
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R,6R)-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl (4R,5R,6R)-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate (CID 97038298) is ethyl (4R,5R,6R)-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate.

What is the SMILES notation for ethyl (4R,5R,6R)-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?

The canonical SMILES for ethyl (4R,5R,6R)-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is CCOC(=O)[C@@H]1[C@H](c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)NC(=O)N[C@]1(O)C(F)(F)F.

What is the InChIKey of ethyl (4R,5R,6R)-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?

The InChIKey is IEKNZGYFYSDMLS-BBTUJRGHSA-N. The full InChI is InChI=1S/C22H22ClF3N2O6/c1-3-33-19(29)17-18(27-20(30)28-21(17,31)22(24,25)26)13-6-9-15(16(10-13)32-2)34-11-12-4-7-14(23)8-5-12/h4-10,17-18,31H,3,11H2,1-2H3,(H2,27,28,30)/t17-,18-,21+/m0/s1.

What are the key properties of ethyl (4R,5R,6R)-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate?

ethyl (4R,5R,6R)-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 502.87 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R,5R,6R)-6-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 97038298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).