N-(2-benzoyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

C25H19ClF4N2O2 — CID 59585836

IUPACN-(2-benzoyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1c(Cl)ccc2c1CCN(C(=O)c1ccccc1)C2
InChIInChI=1S/C25H19ClF4N2O2/c26-20-9-7-17-14-32(24(34)16-4-2-1-3-5-16)11-10-18(17)23(20)31-22(33)13-15-6-8-19(21(27)12-15)25(28,29)30/h1-9,12H,10-11,13-14H2,(H,31,33)
InChIKeyPZVFXUYXPQUOLF-UHFFFAOYSA-N
MW490.88 g/mol
LogP5.88
Rot. Bonds4

About N-(2-benzoyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

N-(2-benzoyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 59585836) has the molecular formula C25H19ClF4N2O2 and a molecular weight of 490.88 g/mol. Its IUPAC name is N-(2-benzoyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-(2-benzoyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID59585836
Molecular FormulaC25H19ClF4N2O2
Molecular Weight490.88 g/mol
Exact Mass490.11
IUPAC NameN-(2-benzoyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1c(Cl)ccc2c1CCN(C(=O)c1ccccc1)C2
InChIInChI=1S/C25H19ClF4N2O2/c26-20-9-7-17-14-32(24(34)16-4-2-1-3-5-16)11-10-18(17)23(20)31-22(33)13-15-6-8-19(21(27)12-15)25(28,29)30/h1-9,12H,10-11,13-14H2,(H,31,33)
InChIKeyPZVFXUYXPQUOLF-UHFFFAOYSA-N
XLogP5.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.88
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[6-chloro-2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585729
N-[6-chloro-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585804
N-[6-chloro-2-(3,5-dichlorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585534
N-[6-chloro-2-(2,4,5-trifluorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585492
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-propan-2-ylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 59585866
4-[[6-chloro-5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid
CID 59585620
N-(2-acetyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585852
N-[6-chloro-2-(2,2,2-trifluoroethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585873
N-[6-chloro-2-(2-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585788
N-[2-(2,4-difluorobenzoyl)-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585702
N-(2-butylsulfonyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585916
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 59585724

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-(2-benzoyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 59585836) is N-(2-benzoyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-(2-benzoyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-(2-benzoyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is O=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1c(Cl)ccc2c1CCN(C(=O)c1ccccc1)C2.
What is the InChIKey of N-(2-benzoyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PZVFXUYXPQUOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N2O2/c26-20-9-7-17-14-32(24(34)16-4-2-1-3-5-16)11-10-18(17)23(20)31-22(33)13-15-6-8-19(21(27)12-15)25(28,29)30/h1-9,12H,10-11,13-14H2,(H,31,33).
What are the key properties of N-(2-benzoyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
N-(2-benzoyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 490.88 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 59585836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).