5,7-dimethyl-1'-[2-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C23H22F3NO3 — CID 108762474

IUPAC5,7-dimethyl-1'-[2-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)c2c(c1)OC1(CCN(C(=O)c3ccccc3C(F)(F)F)CC1)CC2=O
InChIInChI=1S/C23H22F3NO3/c1-14-11-15(2)20-18(28)13-22(30-19(20)12-14)7-9-27(10-8-22)21(29)16-5-3-4-6-17(16)23(24,25)26/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeySRJCLUSIQRUMMM-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.96
Rot. Bonds1

About 5,7-dimethyl-1'-[2-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

5,7-dimethyl-1'-[2-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108762474) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 5,7-dimethyl-1'-[2-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name5,7-dimethyl-1'-[2-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108762474
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name5,7-dimethyl-1'-[2-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)c2c(c1)OC1(CCN(C(=O)c3ccccc3C(F)(F)F)CC1)CC2=O
InChIInChI=1S/C23H22F3NO3/c1-14-11-15(2)20-18(28)13-22(30-19(20)12-14)7-9-27(10-8-22)21(29)16-5-3-4-6-17(16)23(24,25)26/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeySRJCLUSIQRUMMM-UHFFFAOYSA-N
XLogP4.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,7-dimethyl-1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739905
5,7-dimethyl-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 108782711
6-chloro-1'-(2-fluorobenzoyl)-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758533
methyl 3-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate
CID 108739950
2-[1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 108762522
6-chloro-5,7-dimethyl-1'-(2-methylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735393
1'-[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108809648
1'-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108810470
1'-(1-acetylpiperidine-4-carbonyl)-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739907
1'-[2-(4-bromophenyl)acetyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739938
1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762545
(4-hydroxy-4-methylpiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 80707552

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-1'-[2-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 5,7-dimethyl-1'-[2-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108762474) is 5,7-dimethyl-1'-[2-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 5,7-dimethyl-1'-[2-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 5,7-dimethyl-1'-[2-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(C)c2c(c1)OC1(CCN(C(=O)c3ccccc3C(F)(F)F)CC1)CC2=O.
What is the InChIKey of 5,7-dimethyl-1'-[2-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is SRJCLUSIQRUMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c1-14-11-15(2)20-18(28)13-22(30-19(20)12-14)7-9-27(10-8-22)21(29)16-5-3-4-6-17(16)23(24,25)26/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 5,7-dimethyl-1'-[2-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
5,7-dimethyl-1'-[2-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 417.43 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-1'-[2-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108762474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).