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

C27H28F4N2O5 — CID 135237335

IUPAC[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3-cyano-2-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCOc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(c2cccc(C#N)c2F)CO3)C(F)(F)F)cc1
InChIInChI=1S/C27H28F4N2O5/c1-35-21-7-5-18(6-8-21)15-36-17-23(27(29,30)31)38-25(34)33-11-9-26(10-12-33)13-20(16-37-26)22-4-2-3-19(14-32)24(22)28/h2-8,20,23H,9-13,15-17H2,1H3/t20?,23-/m1/s1
InChIKeyTUACLPMUMOGTIX-GWQXNCQPSA-N
MW536.52 g/mol
LogP5.33
Rot. Bonds7

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

[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3-cyano-2-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135237335) has the molecular formula C27H28F4N2O5 and a molecular weight of 536.52 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3-cyano-2-fluorophenyl)-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-cyano-2-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135237335
Molecular FormulaC27H28F4N2O5
Molecular Weight536.52 g/mol
Exact Mass536.19
IUPAC Name[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3-cyano-2-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCOc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(c2cccc(C#N)c2F)CO3)C(F)(F)F)cc1
InChIInChI=1S/C27H28F4N2O5/c1-35-21-7-5-18(6-8-21)15-36-17-23(27(29,30)31)38-25(34)33-11-9-26(10-12-33)13-20(16-37-26)22-4-2-3-19(14-32)24(22)28/h2-8,20,23H,9-13,15-17H2,1H3/t20?,23-/m1/s1
InChIKeyTUACLPMUMOGTIX-GWQXNCQPSA-N
XLogP5.33
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.52
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3-cyano-2-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3-cyano-2-fluorophenyl)-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-cyano-2-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135237335) is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3-cyano-2-fluorophenyl)-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-cyano-2-fluorophenyl)-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-cyano-2-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is COc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(c2cccc(C#N)c2F)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-cyano-2-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is TUACLPMUMOGTIX-GWQXNCQPSA-N. The full InChI is InChI=1S/C27H28F4N2O5/c1-35-21-7-5-18(6-8-21)15-36-17-23(27(29,30)31)38-25(34)33-11-9-26(10-12-33)13-20(16-37-26)22-4-2-3-19(14-32)24(22)28/h2-8,20,23H,9-13,15-17H2,1H3/t20?,23-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3-cyano-2-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-(3-cyano-2-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 536.52 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-cyano-2-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135237335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).