cyclopropyl-[6-[(1S)-1-hydroxy-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]methanone

C21H27F3N2O2 — CID 51501112

About cyclopropyl-[6-[(1S)-1-hydroxy-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]methanone

cyclopropyl-[6-[(1S)-1-hydroxy-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]methanone (PubChem CID 51501112) has the molecular formula C21H27F3N2O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is cyclopropyl-[6-[(1S)-1-hydroxy-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[6-[(1S)-1-hydroxy-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]methanone
• PubChem CID: 51501112
• Molecular Formula: C21H27F3N2O2
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.20
• IUPAC Name: cyclopropyl-[6-[(1S)-1-hydroxy-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]methanone
• SMILES: O=C(C1CC1)N1CCCc2cc([C@H](O)CN3CCC(C(F)(F)F)CC3)ccc21
• InChI: InChI=1S/C21H27F3N2O2/c22-21(23,24)17-7-10-25(11-8-17)13-19(27)16-5-6-18-15(12-16)2-1-9-26(18)20(28)14-3-4-14/h5-6,12,14,17,19,27H,1-4,7-11,13H2/t19-/m1/s1
• InChIKey: MYJQQIFPXGYGRN-LJQANCHMSA-N
• XLogP: 3.68
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[6-[(1S)-1-hydroxy-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]methanone?

The IUPAC name of cyclopropyl-[6-[(1S)-1-hydroxy-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]methanone (CID 51501112) is cyclopropyl-[6-[(1S)-1-hydroxy-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]methanone.

What is the SMILES notation for cyclopropyl-[6-[(1S)-1-hydroxy-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]methanone?

The canonical SMILES for cyclopropyl-[6-[(1S)-1-hydroxy-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]methanone is O=C(C1CC1)N1CCCc2cc([C@H](O)CN3CCC(C(F)(F)F)CC3)ccc21.

What is the InChIKey of cyclopropyl-[6-[(1S)-1-hydroxy-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]methanone?

The InChIKey is MYJQQIFPXGYGRN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27F3N2O2/c22-21(23,24)17-7-10-25(11-8-17)13-19(27)16-5-6-18-15(12-16)2-1-9-26(18)20(28)14-3-4-14/h5-6,12,14,17,19,27H,1-4,7-11,13H2/t19-/m1/s1.

What are the key properties of cyclopropyl-[6-[(1S)-1-hydroxy-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]methanone?

cyclopropyl-[6-[(1S)-1-hydroxy-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]methanone has a molecular weight of 396.45 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[6-[(1S)-1-hydroxy-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]methanone is sourced from PubChem (CID 51501112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).