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

C29H16ClF5N4O2 — CID 166821686

IUPACN-[3-(2-chloro-5-fluorophenyl)-6-(1H-indazol-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2ccc3[nH]ncc3c2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H16ClF5N4O2/c30-22-3-2-18(31)11-20(22)26-25-21(28(41)38-26)8-14(13-1-4-23-16(5-13)12-36-39-23)9-24(25)37-27(40)15-6-17(29(33,34)35)10-19(32)7-15/h1-12,26H,(H,36,39)(H,37,40)(H,38,41)
InChIKeyBYFVHCYMDCLRCE-UHFFFAOYSA-N
MW582.92 g/mol
LogP7.27
Rot. Bonds4

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

N-[3-(2-chloro-5-fluorophenyl)-6-(1H-indazol-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821686) has the molecular formula C29H16ClF5N4O2 and a molecular weight of 582.92 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-(1H-indazol-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-fluorophenyl)-6-(1H-indazol-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID166821686
Molecular FormulaC29H16ClF5N4O2
Molecular Weight582.92 g/mol
Exact Mass582.09
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-6-(1H-indazol-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2ccc3[nH]ncc3c2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H16ClF5N4O2/c30-22-3-2-18(31)11-20(22)26-25-21(28(41)38-26)8-14(13-1-4-23-16(5-13)12-36-39-23)9-24(25)37-27(40)15-6-17(29(33,34)35)10-19(32)7-15/h1-12,26H,(H,36,39)(H,37,40)(H,38,41)
InChIKeyBYFVHCYMDCLRCE-UHFFFAOYSA-N
XLogP7.27
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.92
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(1H-indazol-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-(1H-indazol-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821686) is N-[3-(2-chloro-5-fluorophenyl)-6-(1H-indazol-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-(1H-indazol-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-(1H-indazol-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(-c2ccc3[nH]ncc3c2)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)-6-(1H-indazol-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is BYFVHCYMDCLRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16ClF5N4O2/c30-22-3-2-18(31)11-20(22)26-25-21(28(41)38-26)8-14(13-1-4-23-16(5-13)12-36-39-23)9-24(25)37-27(40)15-6-17(29(33,34)35)10-19(32)7-15/h1-12,26H,(H,36,39)(H,37,40)(H,38,41).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-(1H-indazol-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-6-(1H-indazol-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 582.92 g/mol, XLogP of 7.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-fluorophenyl)-6-(1H-indazol-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).