N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethoxy)-2,3-dihydroindole-1-carboxamide

C24H16ClF4N3O3 — CID 176618897

IUPACN-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethoxy)-2,3-dihydroindole-1-carboxamide
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)N3CCc4ccc(OC(F)(F)F)cc43)cccc21
InChIInChI=1S/C24H16ClF4N3O3/c25-17-7-5-13(26)10-16(17)21-20-15(22(33)31-21)2-1-3-18(20)30-23(34)32-9-8-12-4-6-14(11-19(12)32)35-24(27,28)29/h1-7,10-11,21H,8-9H2,(H,30,34)(H,31,33)
InChIKeySYYAYEWEBCEBEV-UHFFFAOYSA-N
MW505.86 g/mol
LogP5.81
Rot. Bonds3

About N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethoxy)-2,3-dihydroindole-1-carboxamide

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethoxy)-2,3-dihydroindole-1-carboxamide (PubChem CID 176618897) has the molecular formula C24H16ClF4N3O3 and a molecular weight of 505.86 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethoxy)-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethoxy)-2,3-dihydroindole-1-carboxamide
PubChem CID176618897
Molecular FormulaC24H16ClF4N3O3
Molecular Weight505.86 g/mol
Exact Mass505.08
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethoxy)-2,3-dihydroindole-1-carboxamide
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)N3CCc4ccc(OC(F)(F)F)cc43)cccc21
InChIInChI=1S/C24H16ClF4N3O3/c25-17-7-5-13(26)10-16(17)21-20-15(22(33)31-21)2-1-3-18(20)30-23(34)32-9-8-12-4-6-14(11-19(12)32)35-24(27,28)29/h1-7,10-11,21H,8-9H2,(H,30,34)(H,31,33)
InChIKeySYYAYEWEBCEBEV-UHFFFAOYSA-N
XLogP5.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.86
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-2,3-dihydroindole-1-carboxamide
CID 166822655
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,3-dihydroindole-1-carboxamide
CID 166821699
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-2,3-dihydroindole-1-carboxamide
CID 176619961
(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
(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
(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
(2S)-2-tert-butyl-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxamide
CID 176619647
(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
(3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
CID 176619205
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-(trifluoromethoxy)benzamide
CID 166821771
(3R)-N-[(3S)-6-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
CID 176620140

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethoxy)-2,3-dihydroindole-1-carboxamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethoxy)-2,3-dihydroindole-1-carboxamide (CID 176618897) is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethoxy)-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethoxy)-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethoxy)-2,3-dihydroindole-1-carboxamide is O=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)N3CCc4ccc(OC(F)(F)F)cc43)cccc21.
What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethoxy)-2,3-dihydroindole-1-carboxamide?
The InChIKey is SYYAYEWEBCEBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF4N3O3/c25-17-7-5-13(26)10-16(17)21-20-15(22(33)31-21)2-1-3-18(20)30-23(34)32-9-8-12-4-6-14(11-19(12)32)35-24(27,28)29/h1-7,10-11,21H,8-9H2,(H,30,34)(H,31,33).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethoxy)-2,3-dihydroindole-1-carboxamide?
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethoxy)-2,3-dihydroindole-1-carboxamide has a molecular weight of 505.86 g/mol, XLogP of 5.81, 3 rotatable bonds, 2 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]-6-(trifluoromethoxy)-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 176618897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).