(4S)-4-(2-methylpropyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

C30H39F3N2O2 — CID 110072188

IUPAC(4S)-4-(2-methylpropyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
SMILESCC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(Cc3cccc(C(F)(F)F)c3)CC2)C(=O)N1
InChIInChI=1S/C30H39F3N2O2/c1-22(2)18-26-21-37-27-12-4-3-9-24(27)10-5-6-13-29(28(36)34-26)14-16-35(17-15-29)20-23-8-7-11-25(19-23)30(31,32)33/h3-4,7-9,11-12,19,22,26H,5-6,10,13-18,20-21H2,1-2H3,(H,34,36)/t26-/m0/s1
InChIKeyXCPRONBENBFBJL-SANMLTNESA-N
MW516.65 g/mol
LogP6.62
Rot. Bonds4

About (4S)-4-(2-methylpropyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

(4S)-4-(2-methylpropyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 110072188) has the molecular formula C30H39F3N2O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is (4S)-4-(2-methylpropyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

Molecular Properties

Compound Name(4S)-4-(2-methylpropyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
PubChem CID110072188
Molecular FormulaC30H39F3N2O2
Molecular Weight516.65 g/mol
Exact Mass516.30
IUPAC Name(4S)-4-(2-methylpropyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
SMILESCC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(Cc3cccc(C(F)(F)F)c3)CC2)C(=O)N1
InChIInChI=1S/C30H39F3N2O2/c1-22(2)18-26-21-37-27-12-4-3-9-24(27)10-5-6-13-29(28(36)34-26)14-16-35(17-15-29)20-23-8-7-11-25(19-23)30(31,32)33/h3-4,7-9,11-12,19,22,26H,5-6,10,13-18,20-21H2,1-2H3,(H,34,36)/t26-/m0/s1
InChIKeyXCPRONBENBFBJL-SANMLTNESA-N
XLogP6.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-4-(2-methylpropyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methylpropyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The IUPAC name of (4S)-4-(2-methylpropyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 110072188) is (4S)-4-(2-methylpropyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.
What is the SMILES notation for (4S)-4-(2-methylpropyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The canonical SMILES for (4S)-4-(2-methylpropyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(Cc3cccc(C(F)(F)F)c3)CC2)C(=O)N1.
What is the InChIKey of (4S)-4-(2-methylpropyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The InChIKey is XCPRONBENBFBJL-SANMLTNESA-N. The full InChI is InChI=1S/C30H39F3N2O2/c1-22(2)18-26-21-37-27-12-4-3-9-24(27)10-5-6-13-29(28(36)34-26)14-16-35(17-15-29)20-23-8-7-11-25(19-23)30(31,32)33/h3-4,7-9,11-12,19,22,26H,5-6,10,13-18,20-21H2,1-2H3,(H,34,36)/t26-/m0/s1.
What are the key properties of (4S)-4-(2-methylpropyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
(4S)-4-(2-methylpropyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one has a molecular weight of 516.65 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-methylpropyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 110072188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).