[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C26H31F3N2O7S — CID 126506496

About [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 126506496) has the molecular formula C26H31F3N2O7S and a molecular weight of 572.60 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

• Compound Name: [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
• PubChem CID: 126506496
• Molecular Formula: C26H31F3N2O7S
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.18
• IUPAC Name: [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
• SMILES: COc1ccc(COCC(OC(=O)N2CCC3(CC2)CN(S(=O)(=O)c2ccccc2)CCO3)C(F)(F)F)cc1
• InChI: InChI=1S/C26H31F3N2O7S/c1-35-21-9-7-20(8-10-21)17-36-18-23(26(27,28)29)38-24(32)30-13-11-25(12-14-30)19-31(15-16-37-25)39(33,34)22-5-3-2-4-6-22/h2-10,23H,11-19H2,1H3
• InChIKey: AVXQADFXTWZBFS-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 94.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

The IUPAC name of [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 126506496) is [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

What is the SMILES notation for [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

The canonical SMILES for [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is COc1ccc(COCC(OC(=O)N2CCC3(CC2)CN(S(=O)(=O)c2ccccc2)CCO3)C(F)(F)F)cc1.

What is the InChIKey of [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

The InChIKey is AVXQADFXTWZBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O7S/c1-35-21-9-7-20(8-10-21)17-36-18-23(26(27,28)29)38-24(32)30-13-11-25(12-14-30)19-31(15-16-37-25)39(33,34)22-5-3-2-4-6-22/h2-10,23H,11-19H2,1H3.

What are the key properties of [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 572.60 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 126506496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).