(3S,4S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-ethyl-5,5,5-trifluoro-4-methylpentanamide

C22H21ClF4N2O2 — CID 176620296

IUPAC(3S,4S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-ethyl-5,5,5-trifluoro-4-methylpentanamide
SMILESCC[C@@H](CC(=O)Nc1cccc2c1[C@H](c1cc(F)ccc1Cl)NC2=O)[C@H](C)C(F)(F)F
InChIInChI=1S/C22H21ClF4N2O2/c1-3-12(11(2)22(25,26)27)9-18(30)28-17-6-4-5-14-19(17)20(29-21(14)31)15-10-13(24)7-8-16(15)23/h4-8,10-12,20H,3,9H2,1-2H3,(H,28,30)(H,29,31)/t11-,12-,20-/m0/s1
InChIKeyGVESSQQHGSBWIC-PVUDRZGPSA-N
MW456.87 g/mol
LogP5.87
Rot. Bonds6

About (3S,4S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-ethyl-5,5,5-trifluoro-4-methylpentanamide

(3S,4S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-ethyl-5,5,5-trifluoro-4-methylpentanamide (PubChem CID 176620296) has the molecular formula C22H21ClF4N2O2 and a molecular weight of 456.87 g/mol. Its IUPAC name is (3S,4S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-ethyl-5,5,5-trifluoro-4-methylpentanamide.

Molecular Properties

Compound Name(3S,4S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-ethyl-5,5,5-trifluoro-4-methylpentanamide
PubChem CID176620296
Molecular FormulaC22H21ClF4N2O2
Molecular Weight456.87 g/mol
Exact Mass456.12
IUPAC Name(3S,4S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-ethyl-5,5,5-trifluoro-4-methylpentanamide
SMILESCC[C@@H](CC(=O)Nc1cccc2c1[C@H](c1cc(F)ccc1Cl)NC2=O)[C@H](C)C(F)(F)F
InChIInChI=1S/C22H21ClF4N2O2/c1-3-12(11(2)22(25,26)27)9-18(30)28-17-6-4-5-14-19(17)20(29-21(14)31)15-10-13(24)7-8-16(15)23/h4-8,10-12,20H,3,9H2,1-2H3,(H,28,30)(H,29,31)/t11-,12-,20-/m0/s1
InChIKeyGVESSQQHGSBWIC-PVUDRZGPSA-N
XLogP5.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.87
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,4S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-ethyl-5,5,5-trifluoro-4-methylpentanamide with MolForge

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Related Compounds

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5,5,5-trifluoro-3-(hydroxymethyl)-4-methylpentanamide
CID 176618941
(2S,4R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-hydroxy-2-(1,1,1-trifluoropropan-2-yl)pyrrolidine-1-carboxamide
CID 176618798
(6R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166822855
(3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide
CID 176618853
(2S)-2-tert-butyl-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxamide
CID 176619647
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)adamantane-1-carboxamide
CID 176619798
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-1H-benzimidazole-4-carboxamide
CID 176619767
(3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,2-dideuterio-5-fluoro-3-hydroxy-3-(trifluoromethyl)indole-1-carboxamide
CID 176619443
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethoxy)-2,3-dihydroindole-1-carboxamide
CID 176618897
(3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4,5-difluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide
CID 176620208
N-[3-(2-chloro-5-fluorophenyl)-6-[(3-methyloxetan-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619053
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,5-dichloro-3-fluorobenzamide
CID 166822504

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-ethyl-5,5,5-trifluoro-4-methylpentanamide?
The IUPAC name of (3S,4S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-ethyl-5,5,5-trifluoro-4-methylpentanamide (CID 176620296) is (3S,4S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-ethyl-5,5,5-trifluoro-4-methylpentanamide.
What is the SMILES notation for (3S,4S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-ethyl-5,5,5-trifluoro-4-methylpentanamide?
The canonical SMILES for (3S,4S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-ethyl-5,5,5-trifluoro-4-methylpentanamide is CC[C@@H](CC(=O)Nc1cccc2c1[C@H](c1cc(F)ccc1Cl)NC2=O)[C@H](C)C(F)(F)F.
What is the InChIKey of (3S,4S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-ethyl-5,5,5-trifluoro-4-methylpentanamide?
The InChIKey is GVESSQQHGSBWIC-PVUDRZGPSA-N. The full InChI is InChI=1S/C22H21ClF4N2O2/c1-3-12(11(2)22(25,26)27)9-18(30)28-17-6-4-5-14-19(17)20(29-21(14)31)15-10-13(24)7-8-16(15)23/h4-8,10-12,20H,3,9H2,1-2H3,(H,28,30)(H,29,31)/t11-,12-,20-/m0/s1.
What are the key properties of (3S,4S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-ethyl-5,5,5-trifluoro-4-methylpentanamide?
(3S,4S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-ethyl-5,5,5-trifluoro-4-methylpentanamide has a molecular weight of 456.87 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-ethyl-5,5,5-trifluoro-4-methylpentanamide is sourced from PubChem (CID 176620296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).