N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-quinolin-6-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C31H17ClF5N3O2 — CID 176619138

IUPACN-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-quinolin-6-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2ccc3ncccc3c2)cc2c1[C@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H17ClF5N3O2/c32-24-5-4-20(33)14-22(24)28-27-23(30(42)40-28)11-17(15-3-6-25-16(8-15)2-1-7-38-25)12-26(27)39-29(41)18-9-19(31(35,36)37)13-21(34)10-18/h1-14,28H,(H,39,41)(H,40,42)/t28-/m0/s1
InChIKeyFQZACBBXJTZLCZ-NDEPHWFRSA-N
MW593.94 g/mol
LogP7.94
Rot. Bonds4

About N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-quinolin-6-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-quinolin-6-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619138) has the molecular formula C31H17ClF5N3O2 and a molecular weight of 593.94 g/mol. Its IUPAC name is N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-quinolin-6-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-quinolin-6-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176619138
Molecular FormulaC31H17ClF5N3O2
Molecular Weight593.94 g/mol
Exact Mass593.09
IUPAC NameN-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-quinolin-6-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2ccc3ncccc3c2)cc2c1[C@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H17ClF5N3O2/c32-24-5-4-20(33)14-22(24)28-27-23(30(42)40-28)11-17(15-3-6-25-16(8-15)2-1-7-38-25)12-26(27)39-29(41)18-9-19(31(35,36)37)13-21(34)10-18/h1-14,28H,(H,39,41)(H,40,42)/t28-/m0/s1
InChIKeyFQZACBBXJTZLCZ-NDEPHWFRSA-N
XLogP7.94
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.94
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyridin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619084
N-[(3S)-6-(2-aminopyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821663
N-[3-(2-chloro-5-fluorophenyl)-6-imidazo[1,2-a]pyridin-7-yl-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821779
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrazolo[1,5-a]pyrimidin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619123
N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-oxazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619684
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-2-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821940
N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-(1,3-thiazol-4-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822746
N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(1-methyl-2-oxo-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821906
N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-imidazo[1,2-b]pyridazin-6-yl-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821763
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620082
N-[3-(2-chloro-5-fluorophenyl)-6-(3-methyl-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822732
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620252

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-quinolin-6-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-quinolin-6-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619138) is N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-quinolin-6-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-quinolin-6-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-quinolin-6-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(-c2ccc3ncccc3c2)cc2c1[C@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-quinolin-6-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is FQZACBBXJTZLCZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H17ClF5N3O2/c32-24-5-4-20(33)14-22(24)28-27-23(30(42)40-28)11-17(15-3-6-25-16(8-15)2-1-7-38-25)12-26(27)39-29(41)18-9-19(31(35,36)37)13-21(34)10-18/h1-14,28H,(H,39,41)(H,40,42)/t28-/m0/s1.
What are the key properties of N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-quinolin-6-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-quinolin-6-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 593.94 g/mol, XLogP of 7.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-quinolin-6-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).