1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one;1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]-3-methylimidazolidin-2-one

C49H44F6N8O6 — CID 159716429

About 1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one;1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]-3-methylimidazolidin-2-one

1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one;1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]-3-methylimidazolidin-2-one (PubChem CID 159716429) has the molecular formula C49H44F6N8O6 and a molecular weight of 954.93 g/mol. Its IUPAC name is 1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one;1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]-3-methylimidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one;1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]-3-methylimidazolidin-2-one
• PubChem CID: 159716429
• Molecular Formula: C49H44F6N8O6
• Molecular Weight: 954.93 g/mol
• Exact Mass: 954.33
• IUPAC Name: 1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one;1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]-3-methylimidazolidin-2-one
• SMILES: CN1CCN(c2ccc(F)c(C(=O)N3CCC(F)(F)[C@@H](Oc4ccc5ccccc5n4)C3)c2)C1=O.O=C(c1cc(N2CCNC2=O)ccc1F)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
• InChI: InChI=1S/C25H23F3N4O3.C24H21F3N4O3/c1-30-12-13-32(24(30)34)17-7-8-19(26)18(14-17)23(33)31-11-10-25(27,28)21(15-31)35-22-9-6-16-4-2-3-5-20(16)29-22;25-18-7-6-16(31-12-10-28-23(31)33)13-17(18)22(32)30-11-9-24(26,27)20(14-30)34-21-8-5-15-3-1-2-4-19(15)29-21/h2-9,14,21H,10-13,15H2,1H3;1-8,13,20H,9-12,14H2,(H,28,33)/t21-;20-/m00/s1
• InChIKey: MZMKFFUUTGNJOM-UQMKSMMSSA-N
• XLogP: 8.01
• TPSA: 140.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.93
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one;1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]-3-methylimidazolidin-2-one?

The IUPAC name of 1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one;1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]-3-methylimidazolidin-2-one (CID 159716429) is 1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one;1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]-3-methylimidazolidin-2-one.

What is the SMILES notation for 1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one;1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]-3-methylimidazolidin-2-one?

The canonical SMILES for 1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one;1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]-3-methylimidazolidin-2-one is CN1CCN(c2ccc(F)c(C(=O)N3CCC(F)(F)[C@@H](Oc4ccc5ccccc5n4)C3)c2)C1=O.O=C(c1cc(N2CCNC2=O)ccc1F)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1.

What is the InChIKey of 1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one;1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]-3-methylimidazolidin-2-one?

The InChIKey is MZMKFFUUTGNJOM-UQMKSMMSSA-N. The full InChI is InChI=1S/C25H23F3N4O3.C24H21F3N4O3/c1-30-12-13-32(24(30)34)17-7-8-19(26)18(14-17)23(33)31-11-10-25(27,28)21(15-31)35-22-9-6-16-4-2-3-5-20(16)29-22;25-18-7-6-16(31-12-10-28-23(31)33)13-17(18)22(32)30-11-9-24(26,27)20(14-30)34-21-8-5-15-3-1-2-4-19(15)29-21/h2-9,14,21H,10-13,15H2,1H3;1-8,13,20H,9-12,14H2,(H,28,33)/t21-;20-/m00/s1.

What are the key properties of 1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one;1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]-3-methylimidazolidin-2-one?

1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one;1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]-3-methylimidazolidin-2-one has a molecular weight of 954.93 g/mol, XLogP of 8.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one;1-[3-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidine-1-carbonyl]-4-fluorophenyl]-3-methylimidazolidin-2-one is sourced from PubChem (CID 159716429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).