1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C28H29F4N3O2 — CID 135141925

About 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 135141925) has the molecular formula C28H29F4N3O2 and a molecular weight of 515.55 g/mol. Its IUPAC name is 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
• PubChem CID: 135141925
• Molecular Formula: C28H29F4N3O2
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.22
• IUPAC Name: 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
• SMILES: COc1cc(F)ccc1N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(-c3cccc(CNCC(F)(F)F)c3)cc21
• InChI: InChI=1S/C28H29F4N3O2/c1-17-11-25(34-24-9-8-22(29)14-27(24)37-3)23-13-21(7-10-26(23)35(17)18(2)36)20-6-4-5-19(12-20)15-33-16-28(30,31)32/h4-10,12-14,17,25,33-34H,11,15-16H2,1-3H3/t17-,25+/m0/s1
• InChIKey: SAHHQUSIQRMKKV-SSOJOUAXSA-N
• XLogP: 6.45
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The IUPAC name of 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 135141925) is 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The canonical SMILES for 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is COc1cc(F)ccc1N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(-c3cccc(CNCC(F)(F)F)c3)cc21.

What is the InChIKey of 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The InChIKey is SAHHQUSIQRMKKV-SSOJOUAXSA-N. The full InChI is InChI=1S/C28H29F4N3O2/c1-17-11-25(34-24-9-8-22(29)14-27(24)37-3)23-13-21(7-10-26(23)35(17)18(2)36)20-6-4-5-19(12-20)15-33-16-28(30,31)32/h4-10,12-14,17,25,33-34H,11,15-16H2,1-3H3/t17-,25+/m0/s1.

What are the key properties of 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 515.55 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 135141925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).