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

C25H18ClF5N2O2 — CID 59585729

IUPACN-[6-chloro-2-(4-fluorobenzoyl)-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)c1ccc(F)cc1)C2
InChIInChI=1S/C25H18ClF5N2O2/c26-20-8-4-16-13-33(24(35)15-2-5-17(27)6-3-15)10-9-18(16)23(20)32-22(34)12-14-1-7-19(21(28)11-14)25(29,30)31/h1-8,11H,9-10,12-13H2,(H,32,34)
InChIKeyHXVBTTOXKWEXHF-UHFFFAOYSA-N
MW508.87 g/mol
LogP6.02
Rot. Bonds4

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

N-[6-chloro-2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 59585729) has the molecular formula C25H18ClF5N2O2 and a molecular weight of 508.87 g/mol. Its IUPAC name is N-[6-chloro-2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-chloro-2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID59585729
Molecular FormulaC25H18ClF5N2O2
Molecular Weight508.87 g/mol
Exact Mass508.10
IUPAC NameN-[6-chloro-2-(4-fluorobenzoyl)-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)c1ccc(F)cc1)C2
InChIInChI=1S/C25H18ClF5N2O2/c26-20-8-4-16-13-33(24(35)15-2-5-17(27)6-3-15)10-9-18(16)23(20)32-22(34)12-14-1-7-19(21(28)11-14)25(29,30)31/h1-8,11H,9-10,12-13H2,(H,32,34)
InChIKeyHXVBTTOXKWEXHF-UHFFFAOYSA-N
XLogP6.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.87
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-benzoyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585836
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
N-[6-chloro-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585804
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-propan-2-ylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 59585866
N-[2-(2,4-difluorobenzoyl)-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585702
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-(2-butylsulfonyl-6-chloro-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585916
N-[6-chloro-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585616
N-[6-chloro-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 59585649

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[6-chloro-2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 59585729) is N-[6-chloro-2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[6-chloro-2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[6-chloro-2-(4-fluorobenzoyl)-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)c1ccc(F)cc1)C2.
What is the InChIKey of N-[6-chloro-2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is HXVBTTOXKWEXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF5N2O2/c26-20-8-4-16-13-33(24(35)15-2-5-17(27)6-3-15)10-9-18(16)23(20)32-22(34)12-14-1-7-19(21(28)11-14)25(29,30)31/h1-8,11H,9-10,12-13H2,(H,32,34).
What are the key properties of N-[6-chloro-2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
N-[6-chloro-2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 508.87 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 59585729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).