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

C23H11ClF5N3O2 — CID 166822093

IUPACN-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESN#Cc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)N[C@@H]2c1cc(F)ccc1Cl
InChIInChI=1S/C23H11ClF5N3O2/c24-17-2-1-13(25)8-15(17)20-19-16(22(34)32-20)3-10(9-30)4-18(19)31-21(33)11-5-12(23(27,28)29)7-14(26)6-11/h1-8,20H,(H,31,33)(H,32,34)/t20-/m1/s1
InChIKeyNWXIDGGBUZQPAA-HXUWFJFHSA-N
MW491.80 g/mol
LogP5.59
Rot. Bonds3

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

N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166822093) has the molecular formula C23H11ClF5N3O2 and a molecular weight of 491.80 g/mol. Its IUPAC name is N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID166822093
Molecular FormulaC23H11ClF5N3O2
Molecular Weight491.80 g/mol
Exact Mass491.05
IUPAC NameN-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESN#Cc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)N[C@@H]2c1cc(F)ccc1Cl
InChIInChI=1S/C23H11ClF5N3O2/c24-17-2-1-13(25)8-15(17)20-19-16(22(34)32-20)3-10(9-30)4-18(19)31-21(33)11-5-12(23(27,28)29)7-14(26)6-11/h1-8,20H,(H,31,33)(H,32,34)/t20-/m1/s1
InChIKeyNWXIDGGBUZQPAA-HXUWFJFHSA-N
XLogP5.59
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.80
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620070
3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide
CID 166822020
N-[6-acetamido-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822636
N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(3-cyanophenyl)sulfonylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620235
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-pyridin-3-ylethynyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822595
N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-[(2R)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821812
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[(2S)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619071
methyl 1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindole-5-carboxylate
CID 163980333
N-[3-(2-chloro-5-fluorophenyl)-6-(3-hydroxyoxetan-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619759
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[5-cyano-1-(difluoromethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822825
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619552
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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166822093) is N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is N#Cc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)N[C@@H]2c1cc(F)ccc1Cl.
What is the InChIKey of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is NWXIDGGBUZQPAA-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H11ClF5N3O2/c24-17-2-1-13(25)8-15(17)20-19-16(22(34)32-20)3-10(9-30)4-18(19)31-21(33)11-5-12(23(27,28)29)7-14(26)6-11/h1-8,20H,(H,31,33)(H,32,34)/t20-/m1/s1.
What are the key properties of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 491.80 g/mol, XLogP of 5.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166822093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).