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

C26H14ClF5N4O3 — CID 166821940

IUPACN-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-2-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(Oc2ncccn2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H14ClF5N4O3/c27-19-3-2-14(28)9-17(19)22-21-18(24(38)36-22)10-16(39-25-33-4-1-5-34-25)11-20(21)35-23(37)12-6-13(26(30,31)32)8-15(29)7-12/h1-11,22H,(H,35,37)(H,36,38)
InChIKeyBYXSIVPLMWLUNQ-UHFFFAOYSA-N
MW560.87 g/mol
LogP6.30
Rot. Bonds5

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

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-2-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821940) has the molecular formula C26H14ClF5N4O3 and a molecular weight of 560.87 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-2-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-2-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID166821940
Molecular FormulaC26H14ClF5N4O3
Molecular Weight560.87 g/mol
Exact Mass560.07
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-2-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(Oc2ncccn2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H14ClF5N4O3/c27-19-3-2-14(28)9-17(19)22-21-18(24(38)36-22)10-16(39-25-33-4-1-5-34-25)11-20(21)35-23(37)12-6-13(26(30,31)32)8-15(29)7-12/h1-11,22H,(H,35,37)(H,36,38)
InChIKeyBYXSIVPLMWLUNQ-UHFFFAOYSA-N
XLogP6.30
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.87
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2-chloro-5-fluorophenyl)-6-(2-methoxypyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619106
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822506
N-[3-(2-chloro-5-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176618904
N-[3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-yloxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619648
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
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)-1-oxo-6-(6-oxopyridazin-1-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619815
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-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-quinolin-6-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619138
N-[6-acetamido-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822636
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-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822093

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-2-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-2-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821940) is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-2-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-2-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-2-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(Oc2ncccn2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-2-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is BYXSIVPLMWLUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClF5N4O3/c27-19-3-2-14(28)9-17(19)22-21-18(24(38)36-22)10-16(39-25-33-4-1-5-34-25)11-20(21)35-23(37)12-6-13(26(30,31)32)8-15(29)7-12/h1-11,22H,(H,35,37)(H,36,38).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-2-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-2-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 560.87 g/mol, XLogP of 6.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrimidin-2-yloxy-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).