Methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate

C₂₆H₂₈F₃N₃O₃ — CID 171658395

About Methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate

Methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate (PubChem CID 171658395) has the molecular formula C₂₆H₂₈F₃N₃O₃ and a molecular weight of 487.52 g/mol. Its IUPAC name is methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: Methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate
• PubChem CID: 171658395
• Molecular Formula: C₂₆H₂₈F₃N₃O₃
• Molecular Weight: 487.52 g/mol
• Exact Mass: 487.21
• IUPAC Name: methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(OC)(c2ccc3nccc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)CC1
• InChI: InChI=1S/C26H28F3N3O3/c1-16(18-5-4-6-19(23(18)27)24(28)29)31-22-9-12-30-21-8-7-17(15-20(21)22)26(35-3)10-13-32(14-11-26)25(33)34-2/h4-9,12,15-16,24H,10-11,13-14H2,1-3H3,(H,30,31)/t16-/m1/s1
• InChIKey: HDLBGSOZJLAWHD-MRXNPFEDSA-N
• XLogP: 6.19
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.52
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate?

The IUPAC name of Methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate (CID 171658395) is methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate.

What is the SMILES notation for Methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate?

The canonical SMILES for Methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate is COC(=O)N1CCC(OC)(c2ccc3nccc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)CC1.

What is the InChIKey of Methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate?

The InChIKey is HDLBGSOZJLAWHD-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-16(18-5-4-6-19(23(18)27)24(28)29)31-22-9-12-30-21-8-7-17(15-20(21)22)26(35-3)10-13-32(14-11-26)25(33)34-2/h4-9,12,15-16,24H,10-11,13-14H2,1-3H3,(H,30,31)/t16-/m1/s1.

What are the key properties of Methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate?

Methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate has a molecular weight of 487.52 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 171658395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171658395 — identifiers, structure, computed properties (public domain)

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