[(2S,4S)-4-propan-2-yl-2-[[3-(trifluoromethyl)oxan-4-yl]amino]piperidin-4-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C25H33F6N3O2 — CID 147723558

About [(2S,4S)-4-propan-2-yl-2-[[3-(trifluoromethyl)oxan-4-yl]amino]piperidin-4-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(2S,4S)-4-propan-2-yl-2-[[3-(trifluoromethyl)oxan-4-yl]amino]piperidin-4-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 147723558) has the molecular formula C25H33F6N3O2 and a molecular weight of 521.55 g/mol. Its IUPAC name is [(2S,4S)-4-propan-2-yl-2-[[3-(trifluoromethyl)oxan-4-yl]amino]piperidin-4-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [(2S,4S)-4-propan-2-yl-2-[[3-(trifluoromethyl)oxan-4-yl]amino]piperidin-4-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 147723558
• Molecular Formula: C25H33F6N3O2
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.25
• IUPAC Name: [(2S,4S)-4-propan-2-yl-2-[[3-(trifluoromethyl)oxan-4-yl]amino]piperidin-4-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CCN[C@@H](NC2CCOCC2C(F)(F)F)C1
• InChI: InChI=1S/C25H33F6N3O2/c1-15(2)23(7-8-32-21(12-23)33-20-6-10-36-14-19(20)25(29,30)31)22(35)34-9-5-16-3-4-18(24(26,27)28)11-17(16)13-34/h3-4,11,15,19-21,32-33H,5-10,12-14H2,1-2H3/t19?,20?,21-,23-/m0/s1
• InChIKey: GXASKXZPEYXVGZ-JRJYRQGGSA-N
• XLogP: 4.50
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-propan-2-yl-2-[[3-(trifluoromethyl)oxan-4-yl]amino]piperidin-4-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of [(2S,4S)-4-propan-2-yl-2-[[3-(trifluoromethyl)oxan-4-yl]amino]piperidin-4-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 147723558) is [(2S,4S)-4-propan-2-yl-2-[[3-(trifluoromethyl)oxan-4-yl]amino]piperidin-4-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for [(2S,4S)-4-propan-2-yl-2-[[3-(trifluoromethyl)oxan-4-yl]amino]piperidin-4-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for [(2S,4S)-4-propan-2-yl-2-[[3-(trifluoromethyl)oxan-4-yl]amino]piperidin-4-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CCN[C@@H](NC2CCOCC2C(F)(F)F)C1.

What is the InChIKey of [(2S,4S)-4-propan-2-yl-2-[[3-(trifluoromethyl)oxan-4-yl]amino]piperidin-4-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is GXASKXZPEYXVGZ-JRJYRQGGSA-N. The full InChI is InChI=1S/C25H33F6N3O2/c1-15(2)23(7-8-32-21(12-23)33-20-6-10-36-14-19(20)25(29,30)31)22(35)34-9-5-16-3-4-18(24(26,27)28)11-17(16)13-34/h3-4,11,15,19-21,32-33H,5-10,12-14H2,1-2H3/t19?,20?,21-,23-/m0/s1.

What are the key properties of [(2S,4S)-4-propan-2-yl-2-[[3-(trifluoromethyl)oxan-4-yl]amino]piperidin-4-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

[(2S,4S)-4-propan-2-yl-2-[[3-(trifluoromethyl)oxan-4-yl]amino]piperidin-4-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 521.55 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-4-propan-2-yl-2-[[3-(trifluoromethyl)oxan-4-yl]amino]piperidin-4-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 147723558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).