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

C29H23F4N3O2 — CID 59585724

IUPAC2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESCc1ccc2c(c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1)CCN(C(=O)c1ccc3ccccc3n1)C2
InChIInChI=1S/C29H23F4N3O2/c1-17-6-8-20-16-36(28(38)25-11-9-19-4-2-3-5-24(19)34-25)13-12-21(20)27(17)35-26(37)15-18-7-10-22(23(30)14-18)29(31,32)33/h2-11,14H,12-13,15-16H2,1H3,(H,35,37)
InChIKeyJIENOWAXRMENJG-UHFFFAOYSA-N
MW521.51 g/mol
LogP6.08
Rot. Bonds4

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

2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (PubChem CID 59585724) has the molecular formula C29H23F4N3O2 and a molecular weight of 521.51 g/mol. Its IUPAC name is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
PubChem CID59585724
Molecular FormulaC29H23F4N3O2
Molecular Weight521.51 g/mol
Exact Mass521.17
IUPAC Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESCc1ccc2c(c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1)CCN(C(=O)c1ccc3ccccc3n1)C2
InChIInChI=1S/C29H23F4N3O2/c1-17-6-8-20-16-36(28(38)25-11-9-19-4-2-3-5-24(19)34-25)13-12-21(20)27(17)35-26(37)15-18-7-10-22(23(30)14-18)29(31,32)33/h2-11,14H,12-13,15-16H2,1H3,(H,35,37)
InChIKeyJIENOWAXRMENJG-UHFFFAOYSA-N
XLogP6.08
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.51
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (CID 59585724) is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The canonical SMILES for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is Cc1ccc2c(c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1)CCN(C(=O)c1ccc3ccccc3n1)C2.
What is the InChIKey of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The InChIKey is JIENOWAXRMENJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N3O2/c1-17-6-8-20-16-36(28(38)25-11-9-19-4-2-3-5-24(19)34-25)13-12-21(20)27(17)35-26(37)15-18-7-10-22(23(30)14-18)29(31,32)33/h2-11,14H,12-13,15-16H2,1H3,(H,35,37).
What are the key properties of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide has a molecular weight of 521.51 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[6-methyl-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is sourced from PubChem (CID 59585724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).