[(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C31H36F4N2O2 — CID 134384234

About [(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 134384234) has the molecular formula C31H36F4N2O2 and a molecular weight of 544.63 g/mol. Its IUPAC name is [(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 134384234
• Molecular Formula: C31H36F4N2O2
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.27
• IUPAC Name: [(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: Cc1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4CCc5ccc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F
• InChI: InChI=1S/C31H36F4N2O2/c1-20-16-23(3-7-28(20)32)22-9-13-36(14-10-22)27-8-12-30(39-19-27,25-5-6-25)29(38)37-15-11-21-2-4-26(31(33,34)35)17-24(21)18-37/h2-4,7,16-17,22,25,27H,5-6,8-15,18-19H2,1H3/t27-,30+/m1/s1
• InChIKey: MLBMWCSIEZCVPJ-OFSOJUDTSA-N
• XLogP: 6.25
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of [(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 134384234) is [(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for [(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for [(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is Cc1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4CCc5ccc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F.

What is the InChIKey of [(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is MLBMWCSIEZCVPJ-OFSOJUDTSA-N. The full InChI is InChI=1S/C31H36F4N2O2/c1-20-16-23(3-7-28(20)32)22-9-13-36(14-10-22)27-8-12-30(39-19-27,25-5-6-25)29(38)37-15-11-21-2-4-26(31(33,34)35)17-24(21)18-37/h2-4,7,16-17,22,25,27H,5-6,8-15,18-19H2,1H3/t27-,30+/m1/s1.

What are the key properties of [(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

[(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 544.63 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 134384234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).