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

C27H31F3N2O6 — CID 126506296

IUPAC[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-benzamido-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCOc1ccc(COCC(OC(=O)N2CCC3(CC2)CC(NC(=O)c2ccccc2)CO3)C(F)(F)F)cc1
InChIInChI=1S/C27H31F3N2O6/c1-35-22-9-7-19(8-10-22)16-36-18-23(27(28,29)30)38-25(34)32-13-11-26(12-14-32)15-21(17-37-26)31-24(33)20-5-3-2-4-6-20/h2-10,21,23H,11-18H2,1H3,(H,31,33)
InChIKeyIXMZEFNNAUZNOG-UHFFFAOYSA-N
MW536.55 g/mol
LogP4.33
Rot. Bonds8

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

[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-benzamido-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 126506296) has the molecular formula C27H31F3N2O6 and a molecular weight of 536.55 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-benzamido-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-benzamido-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID126506296
Molecular FormulaC27H31F3N2O6
Molecular Weight536.55 g/mol
Exact Mass536.21
IUPAC Name[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-benzamido-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCOc1ccc(COCC(OC(=O)N2CCC3(CC2)CC(NC(=O)c2ccccc2)CO3)C(F)(F)F)cc1
InChIInChI=1S/C27H31F3N2O6/c1-35-22-9-7-19(8-10-22)16-36-18-23(27(28,29)30)38-25(34)32-13-11-26(12-14-32)15-21(17-37-26)31-24(33)20-5-3-2-4-6-20/h2-10,21,23H,11-18H2,1H3,(H,31,33)
InChIKeyIXMZEFNNAUZNOG-UHFFFAOYSA-N
XLogP4.33
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.55
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-benzamido-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-benzamido-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 126506296) is [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-benzamido-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-benzamido-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-benzamido-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is COc1ccc(COCC(OC(=O)N2CCC3(CC2)CC(NC(=O)c2ccccc2)CO3)C(F)(F)F)cc1.
What is the InChIKey of [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-benzamido-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is IXMZEFNNAUZNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O6/c1-35-22-9-7-19(8-10-22)16-36-18-23(27(28,29)30)38-25(34)32-13-11-26(12-14-32)15-21(17-37-26)31-24(33)20-5-3-2-4-6-20/h2-10,21,23H,11-18H2,1H3,(H,31,33).
What are the key properties of [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-benzamido-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
[1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-benzamido-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 536.55 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-benzamido-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 126506296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).