benzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate

C33H32F6N2O4 — CID 135001632

IUPACbenzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H32F6N2O4/c1-22(24-16-26(32(34,35)36)18-27(17-24)33(37,38)39)45-21-31(25-10-6-3-7-11-25)15-14-30(13-12-28(42)40-30)20-41(31)29(43)44-19-23-8-4-2-5-9-23/h2-11,16-18,22H,12-15,19-21H2,1H3,(H,40,42)/t22-,30-,31-/m1/s1
InChIKeyIOCWIPFRWWMTCW-GYBHTYNJSA-N
MW634.62 g/mol
LogP7.78
Rot. Bonds7

About benzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate

benzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate (PubChem CID 135001632) has the molecular formula C33H32F6N2O4 and a molecular weight of 634.62 g/mol. Its IUPAC name is benzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate.

Molecular Properties

Compound Namebenzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate
PubChem CID135001632
Molecular FormulaC33H32F6N2O4
Molecular Weight634.62 g/mol
Exact Mass634.23
IUPAC Namebenzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H32F6N2O4/c1-22(24-16-26(32(34,35)36)18-27(17-24)33(37,38)39)45-21-31(25-10-6-3-7-11-25)15-14-30(13-12-28(42)40-30)20-41(31)29(43)44-19-23-8-4-2-5-9-23/h2-11,16-18,22H,12-15,19-21H2,1H3,(H,40,42)/t22-,30-,31-/m1/s1
InChIKeyIOCWIPFRWWMTCW-GYBHTYNJSA-N
XLogP7.78
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.62
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate?
The IUPAC name of benzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate (CID 135001632) is benzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate.
What is the SMILES notation for benzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate?
The canonical SMILES for benzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate?
The InChIKey is IOCWIPFRWWMTCW-GYBHTYNJSA-N. The full InChI is InChI=1S/C33H32F6N2O4/c1-22(24-16-26(32(34,35)36)18-27(17-24)33(37,38)39)45-21-31(25-10-6-3-7-11-25)15-14-30(13-12-28(42)40-30)20-41(31)29(43)44-19-23-8-4-2-5-9-23/h2-11,16-18,22H,12-15,19-21H2,1H3,(H,40,42)/t22-,30-,31-/m1/s1.
What are the key properties of benzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate?
benzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate has a molecular weight of 634.62 g/mol, XLogP of 7.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate is sourced from PubChem (CID 135001632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).