N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-phenylpiperidine-1-carboxamide

C26H22BrClFN3O2 — CID 166822089

IUPACN-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-phenylpiperidine-1-carboxamide
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)N3CCCCC3c3ccccc3)cc(Br)cc21
InChIInChI=1S/C26H22BrClFN3O2/c27-16-12-19-23(24(31-25(19)33)18-14-17(29)9-10-20(18)28)21(13-16)30-26(34)32-11-5-4-8-22(32)15-6-2-1-3-7-15/h1-3,6-7,9-10,12-14,22,24H,4-5,8,11H2,(H,30,34)(H,31,33)
InChIKeyKSYNFTNWIHLYCZ-UHFFFAOYSA-N
MW542.84 g/mol
LogP6.83
Rot. Bonds3

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

N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-phenylpiperidine-1-carboxamide (PubChem CID 166822089) has the molecular formula C26H22BrClFN3O2 and a molecular weight of 542.84 g/mol. Its IUPAC name is N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-phenylpiperidine-1-carboxamide
PubChem CID166822089
Molecular FormulaC26H22BrClFN3O2
Molecular Weight542.84 g/mol
Exact Mass541.06
IUPAC NameN-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-phenylpiperidine-1-carboxamide
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)N3CCCCC3c3ccccc3)cc(Br)cc21
InChIInChI=1S/C26H22BrClFN3O2/c27-16-12-19-23(24(31-25(19)33)18-14-17(29)9-10-20(18)28)21(13-16)30-26(34)32-11-5-4-8-22(32)15-6-2-1-3-7-15/h1-3,6-7,9-10,12-14,22,24H,4-5,8,11H2,(H,30,34)(H,31,33)
InChIKeyKSYNFTNWIHLYCZ-UHFFFAOYSA-N
XLogP6.83
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.84
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]morpholine-4-carboxamide
CID 166821574
N-[(3S)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-methylpiperazine-1-carboxamide
CID 176620101
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,3-dihydroindole-1-carboxamide
CID 166821699
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-2,3-dihydroindole-1-carboxamide
CID 166822655
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3,3-difluoropyrrolidine-1-carboxamide
CID 176620205
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,5-dichloro-3-fluorobenzamide
CID 166822504
(2S)-2-tert-butyl-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxamide
CID 176619647
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-(trifluoromethoxy)benzamide
CID 166821771
N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-chloro-1-methyl-6-oxopyridine-4-carboxamide
CID 176619492
(1R,3R,5S)-N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide
CID 176619234
(1S,3S,5R)-N-[(3R)-6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxamide
CID 176620190
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(difluoromethoxy)-5-fluorobenzamide
CID 176618794

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-phenylpiperidine-1-carboxamide?
The IUPAC name of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-phenylpiperidine-1-carboxamide (CID 166822089) is N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-phenylpiperidine-1-carboxamide.
What is the SMILES notation for N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-phenylpiperidine-1-carboxamide?
The canonical SMILES for N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-phenylpiperidine-1-carboxamide is O=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)N3CCCCC3c3ccccc3)cc(Br)cc21.
What is the InChIKey of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-phenylpiperidine-1-carboxamide?
The InChIKey is KSYNFTNWIHLYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClFN3O2/c27-16-12-19-23(24(31-25(19)33)18-14-17(29)9-10-20(18)28)21(13-16)30-26(34)32-11-5-4-8-22(32)15-6-2-1-3-7-15/h1-3,6-7,9-10,12-14,22,24H,4-5,8,11H2,(H,30,34)(H,31,33).
What are the key properties of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-phenylpiperidine-1-carboxamide?
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-phenylpiperidine-1-carboxamide has a molecular weight of 542.84 g/mol, XLogP of 6.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 166822089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).