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

C22H20ClF3N2O2 — CID 71272889

IUPAC4-chloro-6-methyl-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one
SMILESCc1cc(Cl)c2c(c1)C(=O)NC21CCN(C(=O)Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H20ClF3N2O2/c1-13-10-15-19(17(23)11-13)21(27-20(15)30)6-8-28(9-7-21)18(29)12-14-4-2-3-5-16(14)22(24,25)26/h2-5,10-11H,6-9,12H2,1H3,(H,27,30)
InChIKeyIRIVZQDVFOEZJP-UHFFFAOYSA-N
MW436.86 g/mol
LogP4.47
Rot. Bonds2

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

4-chloro-6-methyl-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one (PubChem CID 71272889) has the molecular formula C22H20ClF3N2O2 and a molecular weight of 436.86 g/mol. Its IUPAC name is 4-chloro-6-methyl-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name4-chloro-6-methyl-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one
PubChem CID71272889
Molecular FormulaC22H20ClF3N2O2
Molecular Weight436.86 g/mol
Exact Mass436.12
IUPAC Name4-chloro-6-methyl-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one
SMILESCc1cc(Cl)c2c(c1)C(=O)NC21CCN(C(=O)Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H20ClF3N2O2/c1-13-10-15-19(17(23)11-13)21(27-20(15)30)6-8-28(9-7-21)18(29)12-14-4-2-3-5-16(14)22(24,25)26/h2-5,10-11H,6-9,12H2,1H3,(H,27,30)
InChIKeyIRIVZQDVFOEZJP-UHFFFAOYSA-N
XLogP4.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,6-dichloro-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one
CID 58295737
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
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 120808466
8-[2-(2-chlorophenyl)acetyl]-3-[(2-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278758
(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
8-[2-(2-chlorophenyl)acetyl]-3-[(3-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278754
1-(4-methoxyazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 136522526
3-[(2-chlorophenyl)methyl]-8-[2-(3-methylphenoxy)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83277160
2-chloro-4-methylbenzonitrile;1-ethyl-2-(trifluoromethyl)benzene;2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one
CID 143704534
(5R)-7-(2-hydroxyethyl)-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97143697

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methyl-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one?
The IUPAC name of 4-chloro-6-methyl-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one (CID 71272889) is 4-chloro-6-methyl-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one.
What is the SMILES notation for 4-chloro-6-methyl-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one?
The canonical SMILES for 4-chloro-6-methyl-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one is Cc1cc(Cl)c2c(c1)C(=O)NC21CCN(C(=O)Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4-chloro-6-methyl-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one?
The InChIKey is IRIVZQDVFOEZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O2/c1-13-10-15-19(17(23)11-13)21(27-20(15)30)6-8-28(9-7-21)18(29)12-14-4-2-3-5-16(14)22(24,25)26/h2-5,10-11H,6-9,12H2,1H3,(H,27,30).
What are the key properties of 4-chloro-6-methyl-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one?
4-chloro-6-methyl-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one has a molecular weight of 436.86 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methyl-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one is sourced from PubChem (CID 71272889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).