4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3S)-oxolan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile

C25H27F3N6O2 — CID 137434447

About 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3S)-oxolan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile

4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3S)-oxolan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile (PubChem CID 137434447) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3S)-oxolan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3S)-oxolan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile
• PubChem CID: 137434447
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3S)-oxolan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile
• SMILES: Cc1noc(-c2c(N3CCC(N[C@H]4CCOC4)CC3)nc3c(C#N)cc(CC(F)(F)F)cc3c2C)n1
• InChI: InChI=1S/C25H27F3N6O2/c1-14-20-10-16(11-25(26,27)28)9-17(12-29)22(20)32-23(21(14)24-30-15(2)33-36-24)34-6-3-18(4-7-34)31-19-5-8-35-13-19/h9-10,18-19,31H,3-8,11,13H2,1-2H3/t19-/m0/s1
• InChIKey: VNJSHGJAUBKFDS-IBGZPJMESA-N
• XLogP: 4.23
• TPSA: 100.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3S)-oxolan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile?

The IUPAC name of 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3S)-oxolan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile (CID 137434447) is 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3S)-oxolan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile.

What is the SMILES notation for 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3S)-oxolan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile?

The canonical SMILES for 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3S)-oxolan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile is Cc1noc(-c2c(N3CCC(N[C@H]4CCOC4)CC3)nc3c(C#N)cc(CC(F)(F)F)cc3c2C)n1.

What is the InChIKey of 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3S)-oxolan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile?

The InChIKey is VNJSHGJAUBKFDS-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-14-20-10-16(11-25(26,27)28)9-17(12-29)22(20)32-23(21(14)24-30-15(2)33-36-24)34-6-3-18(4-7-34)31-19-5-8-35-13-19/h9-10,18-19,31H,3-8,11,13H2,1-2H3/t19-/m0/s1.

What are the key properties of 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3S)-oxolan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile?

4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3S)-oxolan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile has a molecular weight of 500.53 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3S)-oxolan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile is sourced from PubChem (CID 137434447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).