N-[4-(difluoromethoxy)phenyl]-2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide

C29H37F2N3O4 — CID 133066470

IUPACN-[4-(difluoromethoxy)phenyl]-2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
SMILESCCN1CCOc2ccccc2CCCCC2(CCN(CC(=O)Nc3ccc(OC(F)F)cc3)CC2)C1=O
InChIInChI=1S/C29H37F2N3O4/c1-2-34-19-20-37-25-9-4-3-7-22(25)8-5-6-14-29(27(34)36)15-17-33(18-16-29)21-26(35)32-23-10-12-24(13-11-23)38-28(30)31/h3-4,7,9-13,28H,2,5-6,8,14-21H2,1H3,(H,32,35)
InChIKeySXENHGQCTWELSF-UHFFFAOYSA-N
MW529.63 g/mol
LogP4.96
Rot. Bonds6

About N-[4-(difluoromethoxy)phenyl]-2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide

N-[4-(difluoromethoxy)phenyl]-2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide (PubChem CID 133066470) has the molecular formula C29H37F2N3O4 and a molecular weight of 529.63 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
PubChem CID133066470
Molecular FormulaC29H37F2N3O4
Molecular Weight529.63 g/mol
Exact Mass529.28
IUPAC NameN-[4-(difluoromethoxy)phenyl]-2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
SMILESCCN1CCOc2ccccc2CCCCC2(CCN(CC(=O)Nc3ccc(OC(F)F)cc3)CC2)C1=O
InChIInChI=1S/C29H37F2N3O4/c1-2-34-19-20-37-25-9-4-3-7-22(25)8-5-6-14-29(27(34)36)15-17-33(18-16-29)21-26(35)32-23-10-12-24(13-11-23)38-28(30)31/h3-4,7,9-13,28H,2,5-6,8,14-21H2,1H3,(H,32,35)
InChIKeySXENHGQCTWELSF-UHFFFAOYSA-N
XLogP4.96
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-(difluoromethoxy)phenyl]-2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide with MolForge

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Related Compounds

2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-N-propylacetamide
CID 110074660
5-ethyl-1'-[2-(4-fluorophenyl)acetyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110063929
1'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-5-ethylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133067793
N-(4-fluorophenyl)-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-4'-yl)acetamide
CID 133072850
N-(2,5-dimethylphenyl)-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
CID 133072580
5-methyl-1'-(2-methylpropanoyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110065249
1'-[(2,5-dimethoxyphenyl)methyl]-5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110074888
2-[4-(difluoromethoxy)anilino]-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]benzamide
CID 55518556
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 9131152
N-[4-(difluoromethoxy)phenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)acetamide
CID 2409969
N-[2-(4-fluorophenyl)-2-methylpropyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
CID 133068438
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
CID 133068415

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide (CID 133066470) is N-[4-(difluoromethoxy)phenyl]-2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide is CCN1CCOc2ccccc2CCCCC2(CCN(CC(=O)Nc3ccc(OC(F)F)cc3)CC2)C1=O.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide?
The InChIKey is SXENHGQCTWELSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N3O4/c1-2-34-19-20-37-25-9-4-3-7-22(25)8-5-6-14-29(27(34)36)15-17-33(18-16-29)21-26(35)32-23-10-12-24(13-11-23)38-28(30)31/h3-4,7,9-13,28H,2,5-6,8,14-21H2,1H3,(H,32,35).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide?
N-[4-(difluoromethoxy)phenyl]-2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide has a molecular weight of 529.63 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-2-(5-ethyl-6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide is sourced from PubChem (CID 133066470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).