[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate

C32H38F6N2O7 — CID 167045111

IUPAC[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate
SMILESCOCCOCCOC(=O)OCN1C[C@@]2(CCC(=O)N2)CC[C@@]1(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C32H38F6N2O7/c1-22(23-16-25(31(33,34)35)18-26(17-23)32(36,37)38)46-20-30(24-6-4-3-5-7-24)11-10-29(9-8-27(41)39-29)19-40(30)21-47-28(42)45-15-14-44-13-12-43-2/h3-7,16-18,22H,8-15,19-21H2,1-2H3,(H,39,41)/t22-,29-,30-/m1/s1
InChIKeyAIVMNTHOELOXRH-BMIOMVLPSA-N
MW676.65 g/mol
LogP6.22
Rot. Bonds13

About [(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate

[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate (PubChem CID 167045111) has the molecular formula C32H38F6N2O7 and a molecular weight of 676.65 g/mol. Its IUPAC name is [(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate.

Molecular Properties

Compound Name[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate
PubChem CID167045111
Molecular FormulaC32H38F6N2O7
Molecular Weight676.65 g/mol
Exact Mass676.26
IUPAC Name[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate
SMILESCOCCOCCOC(=O)OCN1C[C@@]2(CCC(=O)N2)CC[C@@]1(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C32H38F6N2O7/c1-22(23-16-25(31(33,34)35)18-26(17-23)32(36,37)38)46-20-30(24-6-4-3-5-7-24)11-10-29(9-8-27(41)39-29)19-40(30)21-47-28(42)45-15-14-44-13-12-43-2/h3-7,16-18,22H,8-15,19-21H2,1-2H3,(H,39,41)/t22-,29-,30-/m1/s1
InChIKeyAIVMNTHOELOXRH-BMIOMVLPSA-N
XLogP6.22
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.65
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate?
The IUPAC name of [(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate (CID 167045111) is [(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate.
What is the SMILES notation for [(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate?
The canonical SMILES for [(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate is COCCOCCOC(=O)OCN1C[C@@]2(CCC(=O)N2)CC[C@@]1(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of [(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate?
The InChIKey is AIVMNTHOELOXRH-BMIOMVLPSA-N. The full InChI is InChI=1S/C32H38F6N2O7/c1-22(23-16-25(31(33,34)35)18-26(17-23)32(36,37)38)46-20-30(24-6-4-3-5-7-24)11-10-29(9-8-27(41)39-29)19-40(30)21-47-28(42)45-15-14-44-13-12-43-2/h3-7,16-18,22H,8-15,19-21H2,1-2H3,(H,39,41)/t22-,29-,30-/m1/s1.
What are the key properties of [(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate?
[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate has a molecular weight of 676.65 g/mol, XLogP of 6.22, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate is sourced from PubChem (CID 167045111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).