5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide;1-methylimidazole

C20H23ClF3N5O3 — CID 156822956

IUPAC5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide;1-methylimidazole
SMILESCNC(=O)C(CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1)NC=O.Cn1ccnc1
InChIInChI=1S/C16H17ClF3N3O3.C4H6N2/c1-21-15(26)13(22-8-24)2-3-14(25)23-6-9-4-11(16(18,19)20)12(17)5-10(9)7-23;1-6-3-2-5-4-6/h4-5,8,13H,2-3,6-7H2,1H3,(H,21,26)(H,22,24);2-4H,1H3
InChIKeyKTVYYEBSGYLITD-UHFFFAOYSA-N
MW473.88 g/mol
LogP2.26
Rot. Bonds6

About 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide;1-methylimidazole

5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide;1-methylimidazole (PubChem CID 156822956) has the molecular formula C20H23ClF3N5O3 and a molecular weight of 473.88 g/mol. Its IUPAC name is 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide;1-methylimidazole.

Molecular Properties

Compound Name5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide;1-methylimidazole
PubChem CID156822956
Molecular FormulaC20H23ClF3N5O3
Molecular Weight473.88 g/mol
Exact Mass473.14
IUPAC Name5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide;1-methylimidazole
SMILESCNC(=O)C(CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1)NC=O.Cn1ccnc1
InChIInChI=1S/C16H17ClF3N3O3.C4H6N2/c1-21-15(26)13(22-8-24)2-3-14(25)23-6-9-4-11(16(18,19)20)12(17)5-10(9)7-23;1-6-3-2-5-4-6/h4-5,8,13H,2-3,6-7H2,1H3,(H,21,26)(H,22,24);2-4H,1H3
InChIKeyKTVYYEBSGYLITD-UHFFFAOYSA-N
XLogP2.26
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.88
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methyl-6-(trifluoromethyl)-1,3-dihydroisoindole
CID 156823016
3-[4-chloro-3-(trifluoromethyl)anilino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024505
4-[4-chloro-3-(trifluoromethyl)anilino]-N-methylbutanamide
CID 63892047
(5R)-5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-2-hydroxy-5-pyridin-2-ylimidazolidin-4-one
CID 166705257
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
CID 90587166
5-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-5-cyclopropyl-3-(2-methoxyethoxymethyl)imidazolidine-2,4-dione
CID 165399133
[(4R)-4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl oxan-4-yl carbonate
CID 165399138
[4-[3-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-3-oxopropyl]-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]methyl dihydrogen phosphate
CID 175786659
N-methyl-5-oxo-2-[4-propan-2-yl-3-(trifluoromethyl)anilino]pentanamide
CID 170749859
2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004830
2-[4-chloro-3-(trifluoromethyl)anilino]-N-cyclopropylpropanamide
CID 43082548
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79017846

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide;1-methylimidazole?
The IUPAC name of 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide;1-methylimidazole (CID 156822956) is 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide;1-methylimidazole.
What is the SMILES notation for 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide;1-methylimidazole?
The canonical SMILES for 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide;1-methylimidazole is CNC(=O)C(CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1)NC=O.Cn1ccnc1.
What is the InChIKey of 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide;1-methylimidazole?
The InChIKey is KTVYYEBSGYLITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3O3.C4H6N2/c1-21-15(26)13(22-8-24)2-3-14(25)23-6-9-4-11(16(18,19)20)12(17)5-10(9)7-23;1-6-3-2-5-4-6/h4-5,8,13H,2-3,6-7H2,1H3,(H,21,26)(H,22,24);2-4H,1H3.
What are the key properties of 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide;1-methylimidazole?
5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide;1-methylimidazole has a molecular weight of 473.88 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide;1-methylimidazole is sourced from PubChem (CID 156822956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).