N-[1-(2-chlorophenyl)-3-oxo-2,4-dihydro-1H-isoquinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C23H15ClF4N2O2 — CID 176618906

IUPACN-[1-(2-chlorophenyl)-3-oxo-2,4-dihydro-1H-isoquinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C1Cc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)ccc2C(c2ccccc2Cl)N1
InChIInChI=1S/C23H15ClF4N2O2/c24-19-4-2-1-3-18(19)21-17-6-5-16(9-12(17)10-20(31)30-21)29-22(32)13-7-14(23(26,27)28)11-15(25)8-13/h1-9,11,21H,10H2,(H,29,32)(H,30,31)
InChIKeyMKLUVLGZWNLPHW-UHFFFAOYSA-N
MW462.83 g/mol
LogP5.51
Rot. Bonds3

About N-[1-(2-chlorophenyl)-3-oxo-2,4-dihydro-1H-isoquinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[1-(2-chlorophenyl)-3-oxo-2,4-dihydro-1H-isoquinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176618906) has the molecular formula C23H15ClF4N2O2 and a molecular weight of 462.83 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-3-oxo-2,4-dihydro-1H-isoquinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)-3-oxo-2,4-dihydro-1H-isoquinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176618906
Molecular FormulaC23H15ClF4N2O2
Molecular Weight462.83 g/mol
Exact Mass462.08
IUPAC NameN-[1-(2-chlorophenyl)-3-oxo-2,4-dihydro-1H-isoquinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C1Cc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)ccc2C(c2ccccc2Cl)N1
InChIInChI=1S/C23H15ClF4N2O2/c24-19-4-2-1-3-18(19)21-17-6-5-16(9-12(17)10-20(31)30-21)29-22(32)13-7-14(23(26,27)28)11-15(25)8-13/h1-9,11,21H,10H2,(H,29,32)(H,30,31)
InChIKeyMKLUVLGZWNLPHW-UHFFFAOYSA-N
XLogP5.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.83
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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N-[3-(carbamoylamino)phenyl]-3-fluoro-5-(trifluoromethyl)benzamide
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N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-difluorobenzamide
CID 2084506
N-[1-(2-chloro-5-fluorophenyl)-6-(hydroxymethyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166482676
N-[6-acetamido-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
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N-[6-bromo-3-(2-chloro-3-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
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(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylic acid
CID 166482151
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-[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
1-(2-chloro-5-fluorophenyl)-8-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-N-(pyridin-4-ylmethyl)-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 166482402
N-(3-ethynyl-4-methylphenyl)-3-fluoro-5-(trifluoromethyl)benzamide
CID 122419174
N-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619662

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-3-oxo-2,4-dihydro-1H-isoquinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(2-chlorophenyl)-3-oxo-2,4-dihydro-1H-isoquinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176618906) is N-[1-(2-chlorophenyl)-3-oxo-2,4-dihydro-1H-isoquinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)-3-oxo-2,4-dihydro-1H-isoquinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(2-chlorophenyl)-3-oxo-2,4-dihydro-1H-isoquinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C1Cc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)ccc2C(c2ccccc2Cl)N1.
What is the InChIKey of N-[1-(2-chlorophenyl)-3-oxo-2,4-dihydro-1H-isoquinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is MKLUVLGZWNLPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF4N2O2/c24-19-4-2-1-3-18(19)21-17-6-5-16(9-12(17)10-20(31)30-21)29-22(32)13-7-14(23(26,27)28)11-15(25)8-13/h1-9,11,21H,10H2,(H,29,32)(H,30,31).
What are the key properties of N-[1-(2-chlorophenyl)-3-oxo-2,4-dihydro-1H-isoquinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[1-(2-chlorophenyl)-3-oxo-2,4-dihydro-1H-isoquinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 462.83 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)-3-oxo-2,4-dihydro-1H-isoquinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176618906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).