[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[(3-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C27H32F4N2O7S — CID 126505946

About [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[(3-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[(3-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 126505946) has the molecular formula C27H32F4N2O7S and a molecular weight of 604.62 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[(3-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[(3-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• PubChem CID: 126505946
• Molecular Formula: C27H32F4N2O7S
• Molecular Weight: 604.62 g/mol
• Exact Mass: 604.19
• IUPAC Name: [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[(3-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• SMILES: COc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(N(C)S(=O)(=O)c2cccc(F)c2)CO3)C(F)(F)F)cc1
• InChI: InChI=1S/C27H32F4N2O7S/c1-32(41(35,36)23-5-3-4-20(28)14-23)21-15-26(39-17-21)10-12-33(13-11-26)25(34)40-24(27(29,30)31)18-38-16-19-6-8-22(37-2)9-7-19/h3-9,14,21,24H,10-13,15-18H2,1-2H3/t21?,24-/m1/s1
• InChIKey: XBNHFIYCZKFWRG-MQNHUJCZSA-N
• XLogP: 4.36
• TPSA: 94.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[(3-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The IUPAC name of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[(3-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 126505946) is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[(3-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[(3-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[(3-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is COc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(N(C)S(=O)(=O)c2cccc(F)c2)CO3)C(F)(F)F)cc1.

What is the InChIKey of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[(3-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The InChIKey is XBNHFIYCZKFWRG-MQNHUJCZSA-N. The full InChI is InChI=1S/C27H32F4N2O7S/c1-32(41(35,36)23-5-3-4-20(28)14-23)21-15-26(39-17-21)10-12-33(13-11-26)25(34)40-24(27(29,30)31)18-38-16-19-6-8-22(37-2)9-7-19/h3-9,14,21,24H,10-13,15-18H2,1-2H3/t21?,24-/m1/s1.

What are the key properties of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[(3-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[(3-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 604.62 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-[(3-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 126505946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).