1-[(2S,4R)-2-methyl-6-[3-(oxolan-3-ylmethylamino)phenyl]-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C30H32F3N3O3 — CID 135141469

About 1-[(2S,4R)-2-methyl-6-[3-(oxolan-3-ylmethylamino)phenyl]-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,4R)-2-methyl-6-[3-(oxolan-3-ylmethylamino)phenyl]-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 135141469) has the molecular formula C30H32F3N3O3 and a molecular weight of 539.60 g/mol. Its IUPAC name is 1-[(2S,4R)-2-methyl-6-[3-(oxolan-3-ylmethylamino)phenyl]-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,4R)-2-methyl-6-[3-(oxolan-3-ylmethylamino)phenyl]-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
• PubChem CID: 135141469
• Molecular Formula: C30H32F3N3O3
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.24
• IUPAC Name: 1-[(2S,4R)-2-methyl-6-[3-(oxolan-3-ylmethylamino)phenyl]-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
• SMILES: CC(=O)N1c2ccc(-c3cccc(NCC4CCOC4)c3)cc2[C@H](Nc2ccccc2OC(F)(F)F)C[C@@H]1C
• InChI: InChI=1S/C30H32F3N3O3/c1-19-14-27(35-26-8-3-4-9-29(26)39-30(31,32)33)25-16-23(10-11-28(25)36(19)20(2)37)22-6-5-7-24(15-22)34-17-21-12-13-38-18-21/h3-11,15-16,19,21,27,34-35H,12-14,17-18H2,1-2H3/t19-,21?,27+/m0/s1
• InChIKey: SSBAPUVGZXOYGA-WLZREUJMSA-N
• XLogP: 7.00
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-methyl-6-[3-(oxolan-3-ylmethylamino)phenyl]-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The IUPAC name of 1-[(2S,4R)-2-methyl-6-[3-(oxolan-3-ylmethylamino)phenyl]-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 135141469) is 1-[(2S,4R)-2-methyl-6-[3-(oxolan-3-ylmethylamino)phenyl]-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S,4R)-2-methyl-6-[3-(oxolan-3-ylmethylamino)phenyl]-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The canonical SMILES for 1-[(2S,4R)-2-methyl-6-[3-(oxolan-3-ylmethylamino)phenyl]-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cccc(NCC4CCOC4)c3)cc2[C@H](Nc2ccccc2OC(F)(F)F)C[C@@H]1C.

What is the InChIKey of 1-[(2S,4R)-2-methyl-6-[3-(oxolan-3-ylmethylamino)phenyl]-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The InChIKey is SSBAPUVGZXOYGA-WLZREUJMSA-N. The full InChI is InChI=1S/C30H32F3N3O3/c1-19-14-27(35-26-8-3-4-9-29(26)39-30(31,32)33)25-16-23(10-11-28(25)36(19)20(2)37)22-6-5-7-24(15-22)34-17-21-12-13-38-18-21/h3-11,15-16,19,21,27,34-35H,12-14,17-18H2,1-2H3/t19-,21?,27+/m0/s1.

What are the key properties of 1-[(2S,4R)-2-methyl-6-[3-(oxolan-3-ylmethylamino)phenyl]-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

1-[(2S,4R)-2-methyl-6-[3-(oxolan-3-ylmethylamino)phenyl]-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 539.60 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-2-methyl-6-[3-(oxolan-3-ylmethylamino)phenyl]-4-[2-(trifluoromethoxy)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 135141469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).