N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide

C16H16ClF3N2O3 — CID 165399150

IUPACN-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide
SMILESCN(C=O)C(C=O)CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1
InChIInChI=1S/C16H16ClF3N2O3/c1-21(9-24)12(8-23)2-3-15(25)22-6-10-4-13(16(18,19)20)14(17)5-11(10)7-22/h4-5,8-9,12H,2-3,6-7H2,1H3
InChIKeyFPZPDGNYIICLGV-UHFFFAOYSA-N
MW376.76 g/mol
LogP2.64
Rot. Bonds6

About N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide

N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide (PubChem CID 165399150) has the molecular formula C16H16ClF3N2O3 and a molecular weight of 376.76 g/mol. Its IUPAC name is N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide.

Molecular Properties

Compound NameN-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide
PubChem CID165399150
Molecular FormulaC16H16ClF3N2O3
Molecular Weight376.76 g/mol
Exact Mass376.08
IUPAC NameN-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide
SMILESCN(C=O)C(C=O)CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1
InChIInChI=1S/C16H16ClF3N2O3/c1-21(9-24)12(8-23)2-3-15(25)22-6-10-4-13(16(18,19)20)14(17)5-11(10)7-22/h4-5,8-9,12H,2-3,6-7H2,1H3
InChIKeyFPZPDGNYIICLGV-UHFFFAOYSA-N
XLogP2.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.76
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[6-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-3-oxo-1H-isoindol-2-yl]-5-oxohexanal
CID 117943371
5-[5-chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide
CID 156822864
1-[5-Chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]ethanone
CID 156822882
5-[3-[5-Chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione;cyclopropane
CID 156822886
5-[3-[5-Chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 156822887
CID 156822926
CID 156822926
1-[5-Chloro-1-methyl-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]propan-1-one
CID 156822929
5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide
CID 156822957
CID 156823021
CID 156823021
CID 156823066
CID 156823066
CID 165399094
CID 165399094
[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-ylidene]-formyl-methylazanium;cyclopropane;N,N-dimethylmethanamine
CID 165399103

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide?
The IUPAC name of N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide (CID 165399150) is N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide.
What is the SMILES notation for N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide?
The canonical SMILES for N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide is CN(C=O)C(C=O)CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1.
What is the InChIKey of N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide?
The InChIKey is FPZPDGNYIICLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N2O3/c1-21(9-24)12(8-23)2-3-15(25)22-6-10-4-13(16(18,19)20)14(17)5-11(10)7-22/h4-5,8-9,12H,2-3,6-7H2,1H3.
What are the key properties of N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide?
N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide has a molecular weight of 376.76 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide is sourced from PubChem (CID 165399150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).