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

C30H18ClF5N4O2 — CID 166821679

IUPACN-[3-(2-chloro-5-fluorophenyl)-6-(2-methylindazol-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCn1cc2cc(-c3cc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c4c(c3)C(=O)NC4c3cc(F)ccc3Cl)ccc2n1
InChIInChI=1S/C30H18ClF5N4O2/c1-40-13-17-6-14(2-5-24(17)39-40)15-9-22-26(27(38-29(22)42)21-12-19(32)3-4-23(21)31)25(10-15)37-28(41)16-7-18(30(34,35)36)11-20(33)8-16/h2-13,27H,1H3,(H,37,41)(H,38,42)
InChIKeyYKPZOGJNIBGTON-UHFFFAOYSA-N
MW596.94 g/mol
LogP7.28
Rot. Bonds4

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

N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylindazol-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821679) has the molecular formula C30H18ClF5N4O2 and a molecular weight of 596.94 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylindazol-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-methylindazol-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID166821679
Molecular FormulaC30H18ClF5N4O2
Molecular Weight596.94 g/mol
Exact Mass596.10
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-6-(2-methylindazol-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCn1cc2cc(-c3cc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c4c(c3)C(=O)NC4c3cc(F)ccc3Cl)ccc2n1
InChIInChI=1S/C30H18ClF5N4O2/c1-40-13-17-6-14(2-5-24(17)39-40)15-9-22-26(27(38-29(22)42)21-12-19(32)3-4-23(21)31)25(10-15)37-28(41)16-7-18(30(34,35)36)11-20(33)8-16/h2-13,27H,1H3,(H,37,41)(H,38,42)
InChIKeyYKPZOGJNIBGTON-UHFFFAOYSA-N
XLogP7.28
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.94
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylindazol-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-methylindazol-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821679) is N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylindazol-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-methylindazol-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-methylindazol-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1cc2cc(-c3cc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c4c(c3)C(=O)NC4c3cc(F)ccc3Cl)ccc2n1.
What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylindazol-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is YKPZOGJNIBGTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18ClF5N4O2/c1-40-13-17-6-14(2-5-24(17)39-40)15-9-22-26(27(38-29(22)42)21-12-19(32)3-4-23(21)31)25(10-15)37-28(41)16-7-18(30(34,35)36)11-20(33)8-16/h2-13,27H,1H3,(H,37,41)(H,38,42).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylindazol-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylindazol-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 596.94 g/mol, XLogP of 7.28, 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-methylindazol-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).