tert-butyl N-[6-(3,3-dimethylbutanoylamino)-2-fluoro-3-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]carbamate

C27H33F4N3O3 — CID 145417320

About tert-butyl N-[6-(3,3-dimethylbutanoylamino)-2-fluoro-3-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]carbamate

tert-butyl N-[6-(3,3-dimethylbutanoylamino)-2-fluoro-3-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]carbamate (PubChem CID 145417320) has the molecular formula C27H33F4N3O3 and a molecular weight of 523.57 g/mol. Its IUPAC name is tert-butyl N-[6-(3,3-dimethylbutanoylamino)-2-fluoro-3-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-(3,3-dimethylbutanoylamino)-2-fluoro-3-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]carbamate
• PubChem CID: 145417320
• Molecular Formula: C27H33F4N3O3
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.25
• IUPAC Name: tert-butyl N-[6-(3,3-dimethylbutanoylamino)-2-fluoro-3-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]carbamate
• SMILES: CC(C)(C)CC(=O)Nc1ccc(N2CCc3cc(C(F)(F)F)ccc3C2)c(F)c1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H33F4N3O3/c1-25(2,3)14-21(35)32-19-9-10-20(22(28)23(19)33-24(36)37-26(4,5)6)34-12-11-16-13-18(27(29,30)31)8-7-17(16)15-34/h7-10,13H,11-12,14-15H2,1-6H3,(H,32,35)(H,33,36)
• InChIKey: XRCRDQOXJJGNRM-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(3,3-dimethylbutanoylamino)-2-fluoro-3-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[6-(3,3-dimethylbutanoylamino)-2-fluoro-3-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]carbamate (CID 145417320) is tert-butyl N-[6-(3,3-dimethylbutanoylamino)-2-fluoro-3-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-(3,3-dimethylbutanoylamino)-2-fluoro-3-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[6-(3,3-dimethylbutanoylamino)-2-fluoro-3-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]carbamate is CC(C)(C)CC(=O)Nc1ccc(N2CCc3cc(C(F)(F)F)ccc3C2)c(F)c1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[6-(3,3-dimethylbutanoylamino)-2-fluoro-3-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]carbamate?

The InChIKey is XRCRDQOXJJGNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4N3O3/c1-25(2,3)14-21(35)32-19-9-10-20(22(28)23(19)33-24(36)37-26(4,5)6)34-12-11-16-13-18(27(29,30)31)8-7-17(16)15-34/h7-10,13H,11-12,14-15H2,1-6H3,(H,32,35)(H,33,36).

What are the key properties of tert-butyl N-[6-(3,3-dimethylbutanoylamino)-2-fluoro-3-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]carbamate?

tert-butyl N-[6-(3,3-dimethylbutanoylamino)-2-fluoro-3-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]carbamate has a molecular weight of 523.57 g/mol, XLogP of 7.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-(3,3-dimethylbutanoylamino)-2-fluoro-3-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]carbamate is sourced from PubChem (CID 145417320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).