7-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one

C21H18F3NO4 — CID 91551170

IUPAC7-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCOc1ccc(C(=O)c2cccc3c2C(=O)OC32CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C21H18F3NO4/c1-28-16-6-5-12(11-15(16)21(22,23)24)18(26)13-3-2-4-14-17(13)19(27)29-20(14)7-9-25-10-8-20/h2-6,11,25H,7-10H2,1H3
InChIKeyFSJKCDTXSRRSIV-UHFFFAOYSA-N
MW405.37 g/mol
LogP3.69
Rot. Bonds3

About 7-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one

7-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 91551170) has the molecular formula C21H18F3NO4 and a molecular weight of 405.37 g/mol. Its IUPAC name is 7-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name7-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID91551170
Molecular FormulaC21H18F3NO4
Molecular Weight405.37 g/mol
Exact Mass405.12
IUPAC Name7-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCOc1ccc(C(=O)c2cccc3c2C(=O)OC32CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C21H18F3NO4/c1-28-16-6-5-12(11-15(16)21(22,23)24)18(26)13-3-2-4-14-17(13)19(27)29-20(14)7-9-25-10-8-20/h2-6,11,25H,7-10H2,1H3
InChIKeyFSJKCDTXSRRSIV-UHFFFAOYSA-N
XLogP3.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-6-piperidin-4-yl-3H-2-benzofuran-1-one
CID 175498744
1'-[4-Methoxy-3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 16224870
methyl 2-fluoro-5-(4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)benzoate
CID 57930926
ethyl 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate
CID 59589011
ethyl 3-methyl-4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate
CID 59589013
2-Piperidin-4-yloxyfluoren-9-one;2,2,2-trifluoroacetic acid
CID 67164914
Methyl 2,5-bis(1,2,3,6-tetrahydropyridin-4-yl)-4-[[2-(trifluoromethyl)phenoxy]methyl]benzoate
CID 69845570
(3R)-6-methoxy-3-methyl-5-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]-3-(trifluoromethyl)-2-benzofuran-1-one
CID 70121274
6-methoxy-3-methyl-5-[1-[[(2S,3S)-2-phenylpiperidin-3-yl]amino]ethyl]-3-(trifluoromethyl)-2-benzofuran-1-one
CID 70121287
1-[(3R)-3-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]propan-1-one
CID 91476692
3-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 123876452
4-Fluoro-6-[(4-methoxyphenyl)methoxy]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 138594566

Frequently Asked Questions

What is the IUPAC name of 7-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 7-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 91551170) is 7-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 7-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 7-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one is COc1ccc(C(=O)c2cccc3c2C(=O)OC32CCNCC2)cc1C(F)(F)F.
What is the InChIKey of 7-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is FSJKCDTXSRRSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4/c1-28-16-6-5-12(11-15(16)21(22,23)24)18(26)13-3-2-4-14-17(13)19(27)29-20(14)7-9-25-10-8-20/h2-6,11,25H,7-10H2,1H3.
What are the key properties of 7-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
7-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 405.37 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-methoxy-3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 91551170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).