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

C29H28F4N2O2 — CID 59585866

IUPAC2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-propan-2-ylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESCc1ccc2c(c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1)CCN(C(=O)c1ccc(C(C)C)cc1)C2
InChIInChI=1S/C29H28F4N2O2/c1-17(2)20-7-9-21(10-8-20)28(37)35-13-12-23-22(16-35)6-4-18(3)27(23)34-26(36)15-19-5-11-24(25(30)14-19)29(31,32)33/h4-11,14,17H,12-13,15-16H2,1-3H3,(H,34,36)
InChIKeyCTERCWHAPKWEAG-UHFFFAOYSA-N
MW512.55 g/mol
LogP6.66
Rot. Bonds5

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

2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-propan-2-ylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (PubChem CID 59585866) has the molecular formula C29H28F4N2O2 and a molecular weight of 512.55 g/mol. Its IUPAC name is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-propan-2-ylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-propan-2-ylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
PubChem CID59585866
Molecular FormulaC29H28F4N2O2
Molecular Weight512.55 g/mol
Exact Mass512.21
IUPAC Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-propan-2-ylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESCc1ccc2c(c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1)CCN(C(=O)c1ccc(C(C)C)cc1)C2
InChIInChI=1S/C29H28F4N2O2/c1-17(2)20-7-9-21(10-8-20)28(37)35-13-12-23-22(16-35)6-4-18(3)27(23)34-26(36)15-19-5-11-24(25(30)14-19)29(31,32)33/h4-11,14,17H,12-13,15-16H2,1-3H3,(H,34,36)
InChIKeyCTERCWHAPKWEAG-UHFFFAOYSA-N
XLogP6.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-propan-2-ylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-propan-2-ylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (CID 59585866) is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-propan-2-ylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-propan-2-ylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The canonical SMILES for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-propan-2-ylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is Cc1ccc2c(c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1)CCN(C(=O)c1ccc(C(C)C)cc1)C2.
What is the InChIKey of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-propan-2-ylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The InChIKey is CTERCWHAPKWEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N2O2/c1-17(2)20-7-9-21(10-8-20)28(37)35-13-12-23-22(16-35)6-4-18(3)27(23)34-26(36)15-19-5-11-24(25(30)14-19)29(31,32)33/h4-11,14,17H,12-13,15-16H2,1-3H3,(H,34,36).
What are the key properties of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-propan-2-ylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-propan-2-ylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide has a molecular weight of 512.55 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(4-propan-2-ylbenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is sourced from PubChem (CID 59585866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).