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

C22H13ClF2N4O2 — CID 176619767

IUPACN-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-1H-benzimidazole-4-carboxamide
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)c3cc(F)cc4[nH]cnc34)cccc21
InChIInChI=1S/C22H13ClF2N4O2/c23-15-5-4-10(24)6-13(15)20-18-12(21(30)29-20)2-1-3-16(18)28-22(31)14-7-11(25)8-17-19(14)27-9-26-17/h1-9,20H,(H,26,27)(H,28,31)(H,29,30)
InChIKeyLEPAOJWWKUKUNQ-UHFFFAOYSA-N
MW438.82 g/mol
LogP4.58
Rot. Bonds3

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

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-1H-benzimidazole-4-carboxamide (PubChem CID 176619767) has the molecular formula C22H13ClF2N4O2 and a molecular weight of 438.82 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-1H-benzimidazole-4-carboxamide
PubChem CID176619767
Molecular FormulaC22H13ClF2N4O2
Molecular Weight438.82 g/mol
Exact Mass438.07
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-1H-benzimidazole-4-carboxamide
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)c3cc(F)cc4[nH]cnc34)cccc21
InChIInChI=1S/C22H13ClF2N4O2/c23-15-5-4-10(24)6-13(15)20-18-12(21(30)29-20)2-1-3-16(18)28-22(31)14-7-11(25)8-17-19(14)27-9-26-17/h1-9,20H,(H,26,27)(H,28,31)(H,29,30)
InChIKeyLEPAOJWWKUKUNQ-UHFFFAOYSA-N
XLogP4.58
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.82
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,5-dichloro-3-fluorobenzamide
CID 166822504
(3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide
CID 176618853
(6R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166822855
(3S,4S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-ethyl-5,5,5-trifluoro-4-methylpentanamide
CID 176620296
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5,5,5-trifluoro-3-(hydroxymethyl)-4-methylpentanamide
CID 176618941
(2S)-2-tert-butyl-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxamide
CID 176619647
2-[2-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]phenyl]acetic acid
CID 91645207
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)adamantane-1-carboxamide
CID 176619798
3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide
CID 166822530
(3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4,5-difluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide
CID 176620208
3-chloro-N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluorobenzamide
CID 166822020
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-(trifluoromethoxy)benzamide
CID 166821771

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-1H-benzimidazole-4-carboxamide (CID 176619767) is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-1H-benzimidazole-4-carboxamide is O=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)c3cc(F)cc4[nH]cnc34)cccc21.
What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-1H-benzimidazole-4-carboxamide?
The InChIKey is LEPAOJWWKUKUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF2N4O2/c23-15-5-4-10(24)6-13(15)20-18-12(21(30)29-20)2-1-3-16(18)28-22(31)14-7-11(25)8-17-19(14)27-9-26-17/h1-9,20H,(H,26,27)(H,28,31)(H,29,30).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-1H-benzimidazole-4-carboxamide?
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-1H-benzimidazole-4-carboxamide has a molecular weight of 438.82 g/mol, XLogP of 4.58, 3 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)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 176619767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).