1-[(2R,4S)-4-(3-fluoroanilino)-2-methyl-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

C29H32FN3O — CID 52933252

About 1-[(2R,4S)-4-(3-fluoroanilino)-2-methyl-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2R,4S)-4-(3-fluoroanilino)-2-methyl-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 52933252) has the molecular formula C29H32FN3O and a molecular weight of 457.59 g/mol. Its IUPAC name is 1-[(2R,4S)-4-(3-fluoroanilino)-2-methyl-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R,4S)-4-(3-fluoroanilino)-2-methyl-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
• PubChem CID: 52933252
• Molecular Formula: C29H32FN3O
• Molecular Weight: 457.59 g/mol
• Exact Mass: 457.25
• IUPAC Name: 1-[(2R,4S)-4-(3-fluoroanilino)-2-methyl-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
• SMILES: CC(=O)N1c2ccc(-c3ccc(N4CCCCC4)cc3)cc2[C@@H](Nc2cccc(F)c2)C[C@H]1C
• InChI: InChI=1S/C29H32FN3O/c1-20-17-28(31-25-8-6-7-24(30)19-25)27-18-23(11-14-29(27)33(20)21(2)34)22-9-12-26(13-10-22)32-15-4-3-5-16-32/h6-14,18-20,28,31H,3-5,15-17H2,1-2H3/t20-,28+/m1/s1
• InChIKey: CLLVZOTVHCWATK-NGOKVRLYSA-N
• XLogP: 6.78
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.59
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-(3-fluoroanilino)-2-methyl-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The IUPAC name of 1-[(2R,4S)-4-(3-fluoroanilino)-2-methyl-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 52933252) is 1-[(2R,4S)-4-(3-fluoroanilino)-2-methyl-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

What is the SMILES notation for 1-[(2R,4S)-4-(3-fluoroanilino)-2-methyl-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The canonical SMILES for 1-[(2R,4S)-4-(3-fluoroanilino)-2-methyl-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(N4CCCCC4)cc3)cc2[C@@H](Nc2cccc(F)c2)C[C@H]1C.

What is the InChIKey of 1-[(2R,4S)-4-(3-fluoroanilino)-2-methyl-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The InChIKey is CLLVZOTVHCWATK-NGOKVRLYSA-N. The full InChI is InChI=1S/C29H32FN3O/c1-20-17-28(31-25-8-6-7-24(30)19-25)27-18-23(11-14-29(27)33(20)21(2)34)22-9-12-26(13-10-22)32-15-4-3-5-16-32/h6-14,18-20,28,31H,3-5,15-17H2,1-2H3/t20-,28+/m1/s1.

What are the key properties of 1-[(2R,4S)-4-(3-fluoroanilino)-2-methyl-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?

1-[(2R,4S)-4-(3-fluoroanilino)-2-methyl-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 457.59 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S)-4-(3-fluoroanilino)-2-methyl-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 52933252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).