N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethyl-4-sulfanylbutanamide

C24H29F3N2OS — CID 87186223

About N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethyl-4-sulfanylbutanamide

N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethyl-4-sulfanylbutanamide (PubChem CID 87186223) has the molecular formula C24H29F3N2OS and a molecular weight of 450.57 g/mol. Its IUPAC name is N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethyl-4-sulfanylbutanamide.

Molecular Properties

• Compound Name: N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethyl-4-sulfanylbutanamide
• PubChem CID: 87186223
• Molecular Formula: C24H29F3N2OS
• Molecular Weight: 450.57 g/mol
• Exact Mass: 450.20
• IUPAC Name: N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethyl-4-sulfanylbutanamide
• SMILES: Cc1cc(N2CCc3cc(C(F)(F)F)ccc3C2)cc(C)c1NC(=O)CC(C)(C)CS
• InChI: InChI=1S/C24H29F3N2OS/c1-15-9-20(10-16(2)22(15)28-21(30)12-23(3,4)14-31)29-8-7-17-11-19(24(25,26)27)6-5-18(17)13-29/h5-6,9-11,31H,7-8,12-14H2,1-4H3,(H,28,30)
• InChIKey: ULDZXPZEKPPRII-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 32.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.57
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethyl-4-sulfanylbutanamide?

The IUPAC name of N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethyl-4-sulfanylbutanamide (CID 87186223) is N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethyl-4-sulfanylbutanamide.

What is the SMILES notation for N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethyl-4-sulfanylbutanamide?

The canonical SMILES for N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethyl-4-sulfanylbutanamide is Cc1cc(N2CCc3cc(C(F)(F)F)ccc3C2)cc(C)c1NC(=O)CC(C)(C)CS.

What is the InChIKey of N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethyl-4-sulfanylbutanamide?

The InChIKey is ULDZXPZEKPPRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2OS/c1-15-9-20(10-16(2)22(15)28-21(30)12-23(3,4)14-31)29-8-7-17-11-19(24(25,26)27)6-5-18(17)13-29/h5-6,9-11,31H,7-8,12-14H2,1-4H3,(H,28,30).

What are the key properties of N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethyl-4-sulfanylbutanamide?

N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethyl-4-sulfanylbutanamide has a molecular weight of 450.57 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethyl-4-sulfanylbutanamide is sourced from PubChem (CID 87186223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).