N-(1-cyclohexyl-3-oxo-2H-indazol-7-yl)-3-fluoro-5-(trifluoromethyl)benzamide

C21H19F4N3O2 — CID 166822040

IUPACN-(1-cyclohexyl-3-oxo-2H-indazol-7-yl)-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc2c(=O)[nH]n(C3CCCCC3)c12)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F4N3O2/c22-14-10-12(9-13(11-14)21(23,24)25)19(29)26-17-8-4-7-16-18(17)28(27-20(16)30)15-5-2-1-3-6-15/h4,7-11,15H,1-3,5-6H2,(H,26,29)(H,27,30)
InChIKeyBEUHGTYNJNSCAO-UHFFFAOYSA-N
MW421.39 g/mol
LogP5.24
Rot. Bonds3

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

N-(1-cyclohexyl-3-oxo-2H-indazol-7-yl)-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166822040) has the molecular formula C21H19F4N3O2 and a molecular weight of 421.39 g/mol. Its IUPAC name is N-(1-cyclohexyl-3-oxo-2H-indazol-7-yl)-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-cyclohexyl-3-oxo-2H-indazol-7-yl)-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID166822040
Molecular FormulaC21H19F4N3O2
Molecular Weight421.39 g/mol
Exact Mass421.14
IUPAC NameN-(1-cyclohexyl-3-oxo-2H-indazol-7-yl)-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc2c(=O)[nH]n(C3CCCCC3)c12)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F4N3O2/c22-14-10-12(9-13(11-14)21(23,24)25)19(29)26-17-8-4-7-16-18(17)28(27-20(16)30)15-5-2-1-3-6-15/h4,7-11,15H,1-3,5-6H2,(H,26,29)(H,27,30)
InChIKeyBEUHGTYNJNSCAO-UHFFFAOYSA-N
XLogP5.24
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.39
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(cyclohexylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619725
3-fluoro-N-[(3S)-3-[(2S)-2-hydroxycyclohexyl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
CID 176620151
N-[(3S)-3-(cyclopentylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620032
N-[3-(azetidin-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822822
N-(7-bromo-1-oxo-2H-isoquinolin-5-yl)-3-fluoro-5-(trifluoromethyl)benzamide
CID 170564536
3-fluoro-N-(3-naphthalen-2-yl-1-oxo-2,3-dihydroisoindol-4-yl)-5-(trifluoromethyl)benzamide
CID 166821555
N-[3-(2-amino-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176618929
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-[(3S)-6-bromo-3-(2,3-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821655
N-[9-(2-chloro-5-fluorophenyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 171578063
N-[6-bromo-3-(2-chloro-3-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822701
N-[1-(2-chlorophenyl)-3-oxo-2,4-dihydro-1H-isoquinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176618906

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexyl-3-oxo-2H-indazol-7-yl)-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(1-cyclohexyl-3-oxo-2H-indazol-7-yl)-3-fluoro-5-(trifluoromethyl)benzamide (CID 166822040) is N-(1-cyclohexyl-3-oxo-2H-indazol-7-yl)-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-cyclohexyl-3-oxo-2H-indazol-7-yl)-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-cyclohexyl-3-oxo-2H-indazol-7-yl)-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cccc2c(=O)[nH]n(C3CCCCC3)c12)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-(1-cyclohexyl-3-oxo-2H-indazol-7-yl)-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is BEUHGTYNJNSCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O2/c22-14-10-12(9-13(11-14)21(23,24)25)19(29)26-17-8-4-7-16-18(17)28(27-20(16)30)15-5-2-1-3-6-15/h4,7-11,15H,1-3,5-6H2,(H,26,29)(H,27,30).
What are the key properties of N-(1-cyclohexyl-3-oxo-2H-indazol-7-yl)-3-fluoro-5-(trifluoromethyl)benzamide?
N-(1-cyclohexyl-3-oxo-2H-indazol-7-yl)-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 421.39 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexyl-3-oxo-2H-indazol-7-yl)-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166822040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).