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

C26H18ClF7N2O2 — CID 59585804

IUPACN-[6-chloro-2-[2-(trifluoromethyl)benzoyl]-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)c1ccccc1C(F)(F)F)C2
InChIInChI=1S/C26H18ClF7N2O2/c27-20-8-6-15-13-36(24(38)17-3-1-2-4-18(17)25(29,30)31)10-9-16(15)23(20)35-22(37)12-14-5-7-19(21(28)11-14)26(32,33)34/h1-8,11H,9-10,12-13H2,(H,35,37)
InChIKeyXBKPHRXRZJSKSK-UHFFFAOYSA-N
MW558.88 g/mol
LogP6.90
Rot. Bonds4

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

N-[6-chloro-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 59585804) has the molecular formula C26H18ClF7N2O2 and a molecular weight of 558.88 g/mol. Its IUPAC name is N-[6-chloro-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-chloro-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID59585804
Molecular FormulaC26H18ClF7N2O2
Molecular Weight558.88 g/mol
Exact Mass558.09
IUPAC NameN-[6-chloro-2-[2-(trifluoromethyl)benzoyl]-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)c1ccccc1C(F)(F)F)C2
InChIInChI=1S/C26H18ClF7N2O2/c27-20-8-6-15-13-36(24(38)17-3-1-2-4-18(17)25(29,30)31)10-9-16(15)23(20)35-22(37)12-14-5-7-19(21(28)11-14)26(32,33)34/h1-8,11H,9-10,12-13H2,(H,35,37)
InChIKeyXBKPHRXRZJSKSK-UHFFFAOYSA-N
XLogP6.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.88
LogP ≤ 56.90
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-(2,4,5-trifluorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585492
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-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585729
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-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
4-[[6-chloro-5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzoic acid
CID 59585620
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-[6-chloro-2-(2-cyanophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585788
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-[6-chloro-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[6-chloro-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 59585804) is N-[6-chloro-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[6-chloro-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[6-chloro-2-[2-(trifluoromethyl)benzoyl]-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)c1ccccc1C(F)(F)F)C2.
What is the InChIKey of N-[6-chloro-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XBKPHRXRZJSKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF7N2O2/c27-20-8-6-15-13-36(24(38)17-3-1-2-4-18(17)25(29,30)31)10-9-16(15)23(20)35-22(37)12-14-5-7-19(21(28)11-14)26(32,33)34/h1-8,11H,9-10,12-13H2,(H,35,37).
What are the key properties of N-[6-chloro-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
N-[6-chloro-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 558.88 g/mol, XLogP of 6.90, 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-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 59585804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).