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

C16H17ClF3N3O3 — CID 156822957

IUPAC5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1)NC=O
InChIInChI=1S/C16H17ClF3N3O3/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/h4-5,8,13H,2-3,6-7H2,1H3,(H,21,26)(H,22,24)
InChIKeyCAZIEGURZXYHAE-UHFFFAOYSA-N
MW391.78 g/mol
LogP1.84
Rot. Bonds6

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

5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide (PubChem CID 156822957) has the molecular formula C16H17ClF3N3O3 and a molecular weight of 391.78 g/mol. Its IUPAC name is 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide
PubChem CID156822957
Molecular FormulaC16H17ClF3N3O3
Molecular Weight391.78 g/mol
Exact Mass391.09
IUPAC Name5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1)NC=O
InChIInChI=1S/C16H17ClF3N3O3/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/h4-5,8,13H,2-3,6-7H2,1H3,(H,21,26)(H,22,24)
InChIKeyCAZIEGURZXYHAE-UHFFFAOYSA-N
XLogP1.84
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.78
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Gsk-1482160
CID 23649427
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 49865008
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4-difluoro-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 52940698
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4,4-trimethyl-5-oxopyrrolidine-2-carboxamide
CID 52943108
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(111C)methyl-5-oxopyrrolidine-2-carboxamide
CID 162539623
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-oxo-1H-isoindole-1-carboxamide
CID 24944533
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-oxo-1H-isoindole-1-carboxamide
CID 25029944
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-5-oxopyrrolidine-2-carboxamide
CID 42641126
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3,3-trimethyl-5-oxopyrrolidine-2-carboxamide
CID 59303329
(2S)-N-[(3-chloro-2-methylphenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67458131
(2S)-N-[(4-chloro-2-methylphenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67458890
(2S)-N-[(2,4-dichloro-6-methylphenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 67459221

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?
The IUPAC name of 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide (CID 156822957) is 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide.
What is the SMILES notation for 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide?
The canonical SMILES for 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide is CNC(=O)C(CCC(=O)N1Cc2cc(Cl)c(C(F)(F)F)cc2C1)NC=O.
What is the InChIKey of 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide?
The InChIKey is CAZIEGURZXYHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3O3/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/h4-5,8,13H,2-3,6-7H2,1H3,(H,21,26)(H,22,24).
What are the key properties of 5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide?
5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-formamido-N-methyl-5-oxopentanamide has a molecular weight of 391.78 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 156822957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).