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

C26H16Cl2F2N4O2 — CID 166822530

IUPAC3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide
SMILESCc1ncc(-c2cc(NC(=O)c3cc(F)cc(Cl)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)cn1
InChIInChI=1S/C26H16Cl2F2N4O2/c1-12-31-10-15(11-32-12)13-6-20-23(24(34-26(20)36)19-9-17(29)2-3-21(19)28)22(7-13)33-25(35)14-4-16(27)8-18(30)5-14/h2-11,24H,1H3,(H,33,35)(H,34,36)
InChIKeySFAJFCYQDREACQ-UHFFFAOYSA-N
MW525.34 g/mol
LogP6.12
Rot. Bonds4

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

3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide (PubChem CID 166822530) has the molecular formula C26H16Cl2F2N4O2 and a molecular weight of 525.34 g/mol. Its IUPAC name is 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide
PubChem CID166822530
Molecular FormulaC26H16Cl2F2N4O2
Molecular Weight525.34 g/mol
Exact Mass524.06
IUPAC Name3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide
SMILESCc1ncc(-c2cc(NC(=O)c3cc(F)cc(Cl)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)cn1
InChIInChI=1S/C26H16Cl2F2N4O2/c1-12-31-10-15(11-32-12)13-6-20-23(24(34-26(20)36)19-9-17(29)2-3-21(19)28)22(7-13)33-25(35)14-4-16(27)8-18(30)5-14/h2-11,24H,1H3,(H,33,35)(H,34,36)
InChIKeySFAJFCYQDREACQ-UHFFFAOYSA-N
XLogP6.12
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.34
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide
CID 166822020
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-(3-methyl-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822732
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-[(3S)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyridin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619084
4-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-N-methylpyrazole-1-carboxamide
CID 166821830
N-[6-(4-amino-2-methoxypyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822166
N-[3-(2-chloro-5-fluorophenyl)-6-(3-methylimidazo[1,2-b]pyridazin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822585
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]benzamide
CID 166822788
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)-1-oxo-6-(1,3-thiazol-4-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822746
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide?
The IUPAC name of 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide (CID 166822530) is 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide.
What is the SMILES notation for 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide?
The canonical SMILES for 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide is Cc1ncc(-c2cc(NC(=O)c3cc(F)cc(Cl)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)cn1.
What is the InChIKey of 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide?
The InChIKey is SFAJFCYQDREACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2F2N4O2/c1-12-31-10-15(11-32-12)13-6-20-23(24(34-26(20)36)19-9-17(29)2-3-21(19)28)22(7-13)33-25(35)14-4-16(27)8-18(30)5-14/h2-11,24H,1H3,(H,33,35)(H,34,36).
What are the key properties of 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide?
3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide has a molecular weight of 525.34 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide is sourced from PubChem (CID 166822530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).