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

C30H39F3N2O2 — CID 110072170

IUPAC(4S)-4-(2-methylpropyl)-1'-[[2-(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(Cc3ccccc3C(F)(F)F)CC2)C(=O)N1
InChIInChI=1S/C30H39F3N2O2/c1-22(2)19-25-21-37-27-13-6-4-9-23(27)10-7-8-14-29(28(36)34-25)15-17-35(18-16-29)20-24-11-3-5-12-26(24)30(31,32)33/h3-6,9,11-13,22,25H,7-8,10,14-21H2,1-2H3,(H,34,36)/t25-/m0/s1
InChIKeyDWLDEIQWJQHTAA-VWLOTQADSA-N
MW516.65 g/mol
LogP6.62
Rot. Bonds4

About (4S)-4-(2-methylpropyl)-1'-[[2-(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'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 110072170) has the molecular formula C30H39F3N2O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is (4S)-4-(2-methylpropyl)-1'-[[2-(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'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
PubChem CID110072170
Molecular FormulaC30H39F3N2O2
Molecular Weight516.65 g/mol
Exact Mass516.30
IUPAC Name(4S)-4-(2-methylpropyl)-1'-[[2-(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(Cc3ccccc3C(F)(F)F)CC2)C(=O)N1
InChIInChI=1S/C30H39F3N2O2/c1-22(2)19-25-21-37-27-13-6-4-9-23(27)10-7-8-14-29(28(36)34-25)15-17-35(18-16-29)20-24-11-3-5-12-26(24)30(31,32)33/h3-6,9,11-13,22,25H,7-8,10,14-21H2,1-2H3,(H,34,36)/t25-/m0/s1
InChIKeyDWLDEIQWJQHTAA-VWLOTQADSA-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'-[[2-(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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Related Compounds

(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
(4S)-1'-[(3,5-difluorophenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110072175
(4S)-1'-[(2,4-dimethylphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110072185
(4S)-1'-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110072167
(4S)-4-(2-methylpropyl)-1'-(2-piperidin-1-ylacetyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110073236
(4S)-1'-(3-cyclopentylpropanoyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 155993885
(4S)-1'-[3-(2-chlorophenyl)propanoyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110073103
3,3-dimethyl-5-[(4S)-4-(2-methylpropyl)-6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl]-5-oxopentanoic acid
CID 110072290
(4S)-1'-(2-methoxybenzoyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110073094
(4S)-4-(2-methylpropyl)-1'-[2-(1,2,4-triazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110073158
(4S)-1'-(5-chloropyridine-2-carbonyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 155993891
(4R)-1'-(cyclopropylmethyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110065674

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methylpropyl)-1'-[[2-(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'-[[2-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 110072170) is (4S)-4-(2-methylpropyl)-1'-[[2-(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'-[[2-(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'-[[2-(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(Cc3ccccc3C(F)(F)F)CC2)C(=O)N1.
What is the InChIKey of (4S)-4-(2-methylpropyl)-1'-[[2-(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 DWLDEIQWJQHTAA-VWLOTQADSA-N. The full InChI is InChI=1S/C30H39F3N2O2/c1-22(2)19-25-21-37-27-13-6-4-9-23(27)10-7-8-14-29(28(36)34-25)15-17-35(18-16-29)20-24-11-3-5-12-26(24)30(31,32)33/h3-6,9,11-13,22,25H,7-8,10,14-21H2,1-2H3,(H,34,36)/t25-/m0/s1.
What are the key properties of (4S)-4-(2-methylpropyl)-1'-[[2-(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'-[[2-(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'-[[2-(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 110072170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).