N-[2,4-dimethyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-3,3-dimethylbutanamide

C23H28F3N3O — CID 68739807

IUPACN-[2,4-dimethyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCc3ccc(C(F)(F)F)cc3C2)nc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C23H28F3N3O/c1-14-10-19(27-15(2)21(14)28-20(30)12-22(3,4)5)29-9-8-16-6-7-18(23(24,25)26)11-17(16)13-29/h6-7,10-11H,8-9,12-13H2,1-5H3,(H,28,30)
InChIKeyOOLWEKXOJCPGBH-UHFFFAOYSA-N
MW419.49 g/mol
LogP5.65
Rot. Bonds3

About N-[2,4-dimethyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-3,3-dimethylbutanamide

N-[2,4-dimethyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-3,3-dimethylbutanamide (PubChem CID 68739807) has the molecular formula C23H28F3N3O and a molecular weight of 419.49 g/mol. Its IUPAC name is N-[2,4-dimethyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2,4-dimethyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-3,3-dimethylbutanamide
PubChem CID68739807
Molecular FormulaC23H28F3N3O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC NameN-[2,4-dimethyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCc3ccc(C(F)(F)F)cc3C2)nc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C23H28F3N3O/c1-14-10-19(27-15(2)21(14)28-20(30)12-22(3,4)5)29-9-8-16-6-7-18(23(24,25)26)11-17(16)13-29/h6-7,10-11H,8-9,12-13H2,1-5H3,(H,28,30)
InChIKeyOOLWEKXOJCPGBH-UHFFFAOYSA-N
XLogP5.65
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-dimethyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2,4-dimethyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-3,3-dimethylbutanamide (CID 68739807) is N-[2,4-dimethyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2,4-dimethyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2,4-dimethyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-3,3-dimethylbutanamide is Cc1cc(N2CCc3ccc(C(F)(F)F)cc3C2)nc(C)c1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[2,4-dimethyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-3,3-dimethylbutanamide?
The InChIKey is OOLWEKXOJCPGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O/c1-14-10-19(27-15(2)21(14)28-20(30)12-22(3,4)5)29-9-8-16-6-7-18(23(24,25)26)11-17(16)13-29/h6-7,10-11H,8-9,12-13H2,1-5H3,(H,28,30).
What are the key properties of N-[2,4-dimethyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-3,3-dimethylbutanamide?
N-[2,4-dimethyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-3,3-dimethylbutanamide has a molecular weight of 419.49 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dimethyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 68739807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).