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

C27H16ClF5N4O2 — CID 166821811

IUPACN-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCc1ncc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)cn1
InChIInChI=1S/C27H16ClF5N4O2/c1-12-34-10-15(11-35-12)13-6-20-23(24(37-26(20)39)19-9-17(29)2-3-21(19)28)22(7-13)36-25(38)14-4-16(27(31,32)33)8-18(30)5-14/h2-11,24H,1H3,(H,36,38)(H,37,39)
InChIKeyAIULGTGATNOXKY-UHFFFAOYSA-N
MW558.89 g/mol
LogP6.49
Rot. Bonds4

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

N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821811) has the molecular formula C27H16ClF5N4O2 and a molecular weight of 558.89 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID166821811
Molecular FormulaC27H16ClF5N4O2
Molecular Weight558.89 g/mol
Exact Mass558.09
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCc1ncc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)cn1
InChIInChI=1S/C27H16ClF5N4O2/c1-12-34-10-15(11-35-12)13-6-20-23(24(37-26(20)39)19-9-17(29)2-3-21(19)28)22(7-13)36-25(38)14-4-16(27(31,32)33)8-18(30)5-14/h2-11,24H,1H3,(H,36,38)(H,37,39)
InChIKeyAIULGTGATNOXKY-UHFFFAOYSA-N
XLogP6.49
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.89
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Rly-2608
CID 166822065
N-(4-chloro-3-(trifluoromethyl)phenyl)-4-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086102
N-(4-chloro-2-methyl-3-(trifluoromethyl)phenyl)-4-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086103
N-(3-chloro-4-fluorophenyl)-4-methyl-3-[[(E)-3-pyrimidin-5-ylprop-2-enoyl]amino]benzamide
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N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-methylbenzamide
CID 71555942
2-[(4-chloro-3-fluorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634732
2-[(3-chloro-4-fluorophenyl)methyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634734
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide
CID 155512875
N-(2-fluoroethyl)-1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-2,3-dihydroindole-4-carboxamide
CID 162647123
1-[4-[fluoro-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
CID 162654687
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
CID 162656501
1-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
CID 162677433

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821811) is N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cc1ncc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)cn1.
What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is AIULGTGATNOXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF5N4O2/c1-12-34-10-15(11-35-12)13-6-20-23(24(37-26(20)39)19-9-17(29)2-3-21(19)28)22(7-13)36-25(38)14-4-16(27(31,32)33)8-18(30)5-14/h2-11,24H,1H3,(H,36,38)(H,37,39).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 558.89 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).