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

C21H19ClF4N2O3 — CID 176618941

IUPACN-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5,5,5-trifluoro-3-(hydroxymethyl)-4-methylpentanamide
SMILESCC(C(CO)CC(=O)Nc1cccc2c1C(c1cc(F)ccc1Cl)NC2=O)C(F)(F)F
InChIInChI=1S/C21H19ClF4N2O3/c1-10(21(24,25)26)11(9-29)7-17(30)27-16-4-2-3-13-18(16)19(28-20(13)31)14-8-12(23)5-6-15(14)22/h2-6,8,10-11,19,29H,7,9H2,1H3,(H,27,30)(H,28,31)
InChIKeyMJZWIUUUNOQGKH-UHFFFAOYSA-N
MW458.84 g/mol
LogP4.45
Rot. Bonds6

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

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5,5,5-trifluoro-3-(hydroxymethyl)-4-methylpentanamide (PubChem CID 176618941) has the molecular formula C21H19ClF4N2O3 and a molecular weight of 458.84 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5,5,5-trifluoro-3-(hydroxymethyl)-4-methylpentanamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5,5,5-trifluoro-3-(hydroxymethyl)-4-methylpentanamide
PubChem CID176618941
Molecular FormulaC21H19ClF4N2O3
Molecular Weight458.84 g/mol
Exact Mass458.10
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5,5,5-trifluoro-3-(hydroxymethyl)-4-methylpentanamide
SMILESCC(C(CO)CC(=O)Nc1cccc2c1C(c1cc(F)ccc1Cl)NC2=O)C(F)(F)F
InChIInChI=1S/C21H19ClF4N2O3/c1-10(21(24,25)26)11(9-29)7-17(30)27-16-4-2-3-13-18(16)19(28-20(13)31)14-8-12(23)5-6-15(14)22/h2-6,8,10-11,19,29H,7,9H2,1H3,(H,27,30)(H,28,31)
InChIKeyMJZWIUUUNOQGKH-UHFFFAOYSA-N
XLogP4.45
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.84
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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
3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-dihydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
CID 176618775
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5,5,5-trifluoro-3-(hydroxymethyl)-4-methylpentanamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5,5,5-trifluoro-3-(hydroxymethyl)-4-methylpentanamide (CID 176618941) is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5,5,5-trifluoro-3-(hydroxymethyl)-4-methylpentanamide.
What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5,5,5-trifluoro-3-(hydroxymethyl)-4-methylpentanamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5,5,5-trifluoro-3-(hydroxymethyl)-4-methylpentanamide is CC(C(CO)CC(=O)Nc1cccc2c1C(c1cc(F)ccc1Cl)NC2=O)C(F)(F)F.
What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5,5,5-trifluoro-3-(hydroxymethyl)-4-methylpentanamide?
The InChIKey is MJZWIUUUNOQGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N2O3/c1-10(21(24,25)26)11(9-29)7-17(30)27-16-4-2-3-13-18(16)19(28-20(13)31)14-8-12(23)5-6-15(14)22/h2-6,8,10-11,19,29H,7,9H2,1H3,(H,27,30)(H,28,31).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5,5,5-trifluoro-3-(hydroxymethyl)-4-methylpentanamide?
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5,5,5-trifluoro-3-(hydroxymethyl)-4-methylpentanamide has a molecular weight of 458.84 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5,5,5-trifluoro-3-(hydroxymethyl)-4-methylpentanamide is sourced from PubChem (CID 176618941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).