4,6-dichloro-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one

C21H17Cl2F3N2O2 — CID 58295737

IUPAC4,6-dichloro-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one
SMILESO=C1NC2(CCN(C(=O)Cc3ccccc3C(F)(F)F)CC2)c2c(Cl)cc(Cl)cc21
InChIInChI=1S/C21H17Cl2F3N2O2/c22-13-10-14-18(16(23)11-13)20(27-19(14)30)5-7-28(8-6-20)17(29)9-12-3-1-2-4-15(12)21(24,25)26/h1-4,10-11H,5-9H2,(H,27,30)
InChIKeyPAROYGFPRKYGAW-UHFFFAOYSA-N
MW457.28 g/mol
LogP4.82
Rot. Bonds2

About 4,6-dichloro-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one

4,6-dichloro-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one (PubChem CID 58295737) has the molecular formula C21H17Cl2F3N2O2 and a molecular weight of 457.28 g/mol. Its IUPAC name is 4,6-dichloro-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name4,6-dichloro-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one
PubChem CID58295737
Molecular FormulaC21H17Cl2F3N2O2
Molecular Weight457.28 g/mol
Exact Mass456.06
IUPAC Name4,6-dichloro-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one
SMILESO=C1NC2(CCN(C(=O)Cc3ccccc3C(F)(F)F)CC2)c2c(Cl)cc(Cl)cc21
InChIInChI=1S/C21H17Cl2F3N2O2/c22-13-10-14-18(16(23)11-13)20(27-19(14)30)5-7-28(8-6-20)17(29)9-12-3-1-2-4-15(12)21(24,25)26/h1-4,10-11H,5-9H2,(H,27,30)
InChIKeyPAROYGFPRKYGAW-UHFFFAOYSA-N
XLogP4.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-6-methyl-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one
CID 71272889
4-bromo-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one
CID 58295741
2-methyl-9-[2-[2-(trifluoromethyl)phenyl]acetyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72939452
8-[2-(2-chlorophenyl)acetyl]-3-[(3-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278754
8-[2-(2-chlorophenyl)acetyl]-3-[(2-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278758
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 120808466
6-chloro-1'-(2-phenylacetyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 42875396
(3R)-3-ethyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 97113303
4-bromo-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[2H-isoindole-3,4'-piperidine]-1-one
CID 67223703
(5R)-7-(2-hydroxyethyl)-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97143697
1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 91766622
1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 72842618

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one?
The IUPAC name of 4,6-dichloro-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one (CID 58295737) is 4,6-dichloro-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one.
What is the SMILES notation for 4,6-dichloro-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one?
The canonical SMILES for 4,6-dichloro-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one is O=C1NC2(CCN(C(=O)Cc3ccccc3C(F)(F)F)CC2)c2c(Cl)cc(Cl)cc21.
What is the InChIKey of 4,6-dichloro-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one?
The InChIKey is PAROYGFPRKYGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N2O2/c22-13-10-14-18(16(23)11-13)20(27-19(14)30)5-7-28(8-6-20)17(29)9-12-3-1-2-4-15(12)21(24,25)26/h1-4,10-11H,5-9H2,(H,27,30).
What are the key properties of 4,6-dichloro-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one?
4,6-dichloro-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one has a molecular weight of 457.28 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one is sourced from PubChem (CID 58295737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).