N-(7-bromo-1-oxo-2H-isoquinolin-5-yl)-3-fluoro-5-(trifluoromethyl)benzamide

C17H9BrF4N2O2 — CID 170564536

IUPACN-(7-bromo-1-oxo-2H-isoquinolin-5-yl)-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(Br)cc2c(=O)[nH]ccc12)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9BrF4N2O2/c18-10-6-13-12(1-2-23-16(13)26)14(7-10)24-15(25)8-3-9(17(20,21)22)5-11(19)4-8/h1-7H,(H,23,26)(H,24,25)
InChIKeyFWKCHNSNYDWIKN-UHFFFAOYSA-N
MW429.17 g/mol
LogP4.70
Rot. Bonds2

About N-(7-bromo-1-oxo-2H-isoquinolin-5-yl)-3-fluoro-5-(trifluoromethyl)benzamide

N-(7-bromo-1-oxo-2H-isoquinolin-5-yl)-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170564536) has the molecular formula C17H9BrF4N2O2 and a molecular weight of 429.17 g/mol. Its IUPAC name is N-(7-bromo-1-oxo-2H-isoquinolin-5-yl)-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(7-bromo-1-oxo-2H-isoquinolin-5-yl)-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID170564536
Molecular FormulaC17H9BrF4N2O2
Molecular Weight429.17 g/mol
Exact Mass427.98
IUPAC NameN-(7-bromo-1-oxo-2H-isoquinolin-5-yl)-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(Br)cc2c(=O)[nH]ccc12)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9BrF4N2O2/c18-10-6-13-12(1-2-23-16(13)26)14(7-10)24-15(25)8-3-9(17(20,21)22)5-11(19)4-8/h1-7H,(H,23,26)(H,24,25)
InChIKeyFWKCHNSNYDWIKN-UHFFFAOYSA-N
XLogP4.70
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.17
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[6-bromo-3-[5-fluoro-2-(trifluoromethyl)phenyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619441
N-[(3S)-6-bromo-3-(2,3-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821655
N-[6-bromo-3-(2-chloro-3-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822701
N-(5-amino-2-fluorophenyl)-3-fluoro-5-(trifluoromethyl)benzamide
CID 137353811
N-(1-cyclohexyl-3-oxo-2H-indazol-7-yl)-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822040
N-[5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-4-(methylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25119102
N-[3-(azetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822822
N-[3-(carbamoylamino)phenyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822202
N-[3-(cyclohexylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619725
N-(3-cyano-4-fluoro-2-formylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide
CID 170435306
N-(5-benzamido-6-chloro-3-pyridinyl)-3-fluoro-5-(trifluoromethyl)benzamide
CID 174537026
3-fluoro-N-[(3S)-3-[(2S)-2-hydroxycyclohexyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
CID 176620151

Frequently Asked Questions

What is the IUPAC name of N-(7-bromo-1-oxo-2H-isoquinolin-5-yl)-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(7-bromo-1-oxo-2H-isoquinolin-5-yl)-3-fluoro-5-(trifluoromethyl)benzamide (CID 170564536) is N-(7-bromo-1-oxo-2H-isoquinolin-5-yl)-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(7-bromo-1-oxo-2H-isoquinolin-5-yl)-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(7-bromo-1-oxo-2H-isoquinolin-5-yl)-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(Br)cc2c(=O)[nH]ccc12)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-(7-bromo-1-oxo-2H-isoquinolin-5-yl)-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is FWKCHNSNYDWIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF4N2O2/c18-10-6-13-12(1-2-23-16(13)26)14(7-10)24-15(25)8-3-9(17(20,21)22)5-11(19)4-8/h1-7H,(H,23,26)(H,24,25).
What are the key properties of N-(7-bromo-1-oxo-2H-isoquinolin-5-yl)-3-fluoro-5-(trifluoromethyl)benzamide?
N-(7-bromo-1-oxo-2H-isoquinolin-5-yl)-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 429.17 g/mol, XLogP of 4.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bromo-1-oxo-2H-isoquinolin-5-yl)-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170564536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).