2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile

C26H25Cl2F3N2O4 — CID 22354990

IUPAC2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile
SMILESCC1CC(C)CN(C(=O)C(C#N)(Oc2ccccc2Cl)C(=O)CCOc2ccc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C26H25Cl2F3N2O4/c1-16-11-17(2)14-33(13-16)24(35)25(15-32,37-22-6-4-3-5-19(22)27)23(34)9-10-36-21-8-7-18(12-20(21)28)26(29,30)31/h3-8,12,16-17H,9-11,13-14H2,1-2H3
InChIKeyFSCOZEHSYVNNAA-UHFFFAOYSA-N
MW557.40 g/mol
LogP6.20
Rot. Bonds8

About 2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile

2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile (PubChem CID 22354990) has the molecular formula C26H25Cl2F3N2O4 and a molecular weight of 557.40 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile
PubChem CID22354990
Molecular FormulaC26H25Cl2F3N2O4
Molecular Weight557.40 g/mol
Exact Mass556.11
IUPAC Name2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile
SMILESCC1CC(C)CN(C(=O)C(C#N)(Oc2ccccc2Cl)C(=O)CCOc2ccc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C26H25Cl2F3N2O4/c1-16-11-17(2)14-33(13-16)24(35)25(15-32,37-22-6-4-3-5-19(22)27)23(34)9-10-36-21-8-7-18(12-20(21)28)26(29,30)31/h3-8,12,16-17H,9-11,13-14H2,1-2H3
InChIKeyFSCOZEHSYVNNAA-UHFFFAOYSA-N
XLogP6.20
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.40
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenoxy)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoic acid
CID 159661121
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[3-(methoxymethyl)phenyl]-2-(2-nitrophenoxy)-3-oxopentanenitrile
CID 22354915
5-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122122695
1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547062
3-[2-chloro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 83409127
4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536281
5-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,4-dichlorophenyl)-3-oxopentanenitrile
CID 57035626
1-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 20571965
N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-2-[2-chloro-4-(trifluoromethyl)phenoxy]acetamide
CID 10390905
3-(2-chlorophenoxy)-2-cyano-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 10135400
3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one
CID 166254986
3-(2-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119539606

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile?
The IUPAC name of 2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile (CID 22354990) is 2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile.
What is the SMILES notation for 2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile?
The canonical SMILES for 2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile is CC1CC(C)CN(C(=O)C(C#N)(Oc2ccccc2Cl)C(=O)CCOc2ccc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile?
The InChIKey is FSCOZEHSYVNNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2F3N2O4/c1-16-11-17(2)14-33(13-16)24(35)25(15-32,37-22-6-4-3-5-19(22)27)23(34)9-10-36-21-8-7-18(12-20(21)28)26(29,30)31/h3-8,12,16-17H,9-11,13-14H2,1-2H3.
What are the key properties of 2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile?
2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile has a molecular weight of 557.40 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile is sourced from PubChem (CID 22354990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).