1'-[3-[N-methyl-3-(trifluoromethyl)anilino]propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

C30H38F3N3O3 — CID 110065509

IUPAC1'-[3-[N-methyl-3-(trifluoromethyl)anilino]propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
SMILESCN(CCC(=O)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H38F3N3O3/c1-35(25-11-7-10-24(22-25)30(31,32)33)18-13-27(37)36-19-15-29(16-20-36)14-6-2-3-8-23-9-4-5-12-26(23)39-21-17-34-28(29)38/h4-5,7,9-12,22H,2-3,6,8,13-21H2,1H3,(H,34,38)
InChIKeyLAZWFCZNBDULCZ-UHFFFAOYSA-N
MW545.65 g/mol
LogP5.45
Rot. Bonds4

About 1'-[3-[N-methyl-3-(trifluoromethyl)anilino]propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

1'-[3-[N-methyl-3-(trifluoromethyl)anilino]propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (PubChem CID 110065509) has the molecular formula C30H38F3N3O3 and a molecular weight of 545.65 g/mol. Its IUPAC name is 1'-[3-[N-methyl-3-(trifluoromethyl)anilino]propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.

Molecular Properties

Compound Name1'-[3-[N-methyl-3-(trifluoromethyl)anilino]propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
PubChem CID110065509
Molecular FormulaC30H38F3N3O3
Molecular Weight545.65 g/mol
Exact Mass545.29
IUPAC Name1'-[3-[N-methyl-3-(trifluoromethyl)anilino]propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
SMILESCN(CCC(=O)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H38F3N3O3/c1-35(25-11-7-10-24(22-25)30(31,32)33)18-13-27(37)36-19-15-29(16-20-36)14-6-2-3-8-23-9-4-5-12-26(23)39-21-17-34-28(29)38/h4-5,7,9-12,22H,2-3,6,8,13-21H2,1H3,(H,34,38)
InChIKeyLAZWFCZNBDULCZ-UHFFFAOYSA-N
XLogP5.45
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1'-[3-[N-methyl-3-(trifluoromethyl)anilino]propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one with MolForge

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Related Compounds

1'-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
CID 110064251
1'-[4-(2-methoxyphenyl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110065517
1'-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133069965
1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 110064171
1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110075092
1'-[3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133067103
(7S)-7-methyl-1'-propanoylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 133067453
1'-[2-[3-(hydroxymethyl)phenoxy]acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133067557
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
1'-[3-[6-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 110062758
ethyl 2-[[2-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-yl)acetyl]amino]acetate
CID 110074739
1'-[3-(2-ethylbenzimidazol-1-yl)propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133065995

Frequently Asked Questions

What is the IUPAC name of 1'-[3-[N-methyl-3-(trifluoromethyl)anilino]propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The IUPAC name of 1'-[3-[N-methyl-3-(trifluoromethyl)anilino]propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (CID 110065509) is 1'-[3-[N-methyl-3-(trifluoromethyl)anilino]propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.
What is the SMILES notation for 1'-[3-[N-methyl-3-(trifluoromethyl)anilino]propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The canonical SMILES for 1'-[3-[N-methyl-3-(trifluoromethyl)anilino]propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is CN(CCC(=O)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1'-[3-[N-methyl-3-(trifluoromethyl)anilino]propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
The InChIKey is LAZWFCZNBDULCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N3O3/c1-35(25-11-7-10-24(22-25)30(31,32)33)18-13-27(37)36-19-15-29(16-20-36)14-6-2-3-8-23-9-4-5-12-26(23)39-21-17-34-28(29)38/h4-5,7,9-12,22H,2-3,6,8,13-21H2,1H3,(H,34,38).
What are the key properties of 1'-[3-[N-methyl-3-(trifluoromethyl)anilino]propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?
1'-[3-[N-methyl-3-(trifluoromethyl)anilino]propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one has a molecular weight of 545.65 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-[N-methyl-3-(trifluoromethyl)anilino]propanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 110065509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).