N-[7-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydrobenzo[e]isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C26H13Cl2F5N2O2 — CID 170750022

IUPACN-[7-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydrobenzo[e]isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc2cc(Cl)ccc2c2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H13Cl2F5N2O2/c27-14-1-3-17-11(6-14)8-20(34-24(36)12-5-13(26(31,32)33)9-16(30)7-12)22-21(17)25(37)35-23(22)18-10-15(29)2-4-19(18)28/h1-10,23H,(H,34,36)(H,35,37)
InChIKeyAYGUTKUEZLYKTQ-UHFFFAOYSA-N
MW551.30 g/mol
LogP7.53
Rot. Bonds3

About N-[7-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydrobenzo[e]isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[7-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydrobenzo[e]isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170750022) has the molecular formula C26H13Cl2F5N2O2 and a molecular weight of 551.30 g/mol. Its IUPAC name is N-[7-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydrobenzo[e]isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[7-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydrobenzo[e]isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID170750022
Molecular FormulaC26H13Cl2F5N2O2
Molecular Weight551.30 g/mol
Exact Mass550.03
IUPAC NameN-[7-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydrobenzo[e]isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc2cc(Cl)ccc2c2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H13Cl2F5N2O2/c27-14-1-3-17-11(6-14)8-20(34-24(36)12-5-13(26(31,32)33)9-16(30)7-12)22-21(17)25(37)35-23(22)18-10-15(29)2-4-19(18)28/h1-10,23H,(H,34,36)(H,35,37)
InChIKeyAYGUTKUEZLYKTQ-UHFFFAOYSA-N
XLogP7.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.30
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(2-chloro-5-fluorophenyl)-7-methyl-1,6-dioxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750035
N-[5-(2-chloro-5-fluorophenyl)-3-oxo-4-azatricyclo[7.6.0.02,6]pentadeca-1,6,8-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750966
N-[6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750860
N-[6-(2-chloro-5-fluorophenyl)-2-ethyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750557
N-[3-(2-chloro-5-fluorophenyl)-6-cyclopropyloxy-1-oxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 171545150
N-[7-(2-chloro-5-fluorophenyl)-2,9-dioxo-3,4,7,8-tetrahydro-1H-pyrrolo[3,4-h]quinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 174313731
N-[6-(2-chloro-5-fluorophenyl)-8-oxo-1,2,6,7-tetrahydropyrrolo[3,4-e][1,3]benzoxazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750941
N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-3-(1,1,1-trifluoropropan-2-yl)-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 174310666
N-[(7R)-7-(2-chloro-5-fluorophenyl)-3,3-difluoro-2,9-dioxo-7,8-dihydro-1H-pyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 174313016
N-[(6R)-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750046
N-[(6S)-6-(2-chloro-5-fluorophenyl)-1,3-diethyl-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 177200941
N-[7-(2-chloro-5-fluorophenyl)-9-oxo-3,4,7,8-tetrahydro-2H-pyrrolo[3,4-h][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750895

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydrobenzo[e]isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[7-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydrobenzo[e]isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170750022) is N-[7-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydrobenzo[e]isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[7-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydrobenzo[e]isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[7-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydrobenzo[e]isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc2cc(Cl)ccc2c2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[7-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydrobenzo[e]isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is AYGUTKUEZLYKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13Cl2F5N2O2/c27-14-1-3-17-11(6-14)8-20(34-24(36)12-5-13(26(31,32)33)9-16(30)7-12)22-21(17)25(37)35-23(22)18-10-15(29)2-4-19(18)28/h1-10,23H,(H,34,36)(H,35,37).
What are the key properties of N-[7-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydrobenzo[e]isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[7-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydrobenzo[e]isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 551.30 g/mol, XLogP of 7.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydrobenzo[e]isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170750022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).