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

C26H29F3N6O2 — CID 137434096

About 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3S)-oxan-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)-oxan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile (PubChem CID 137434096) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3S)-oxan-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)-oxan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile
• PubChem CID: 137434096
• Molecular Formula: C26H29F3N6O2
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.23
• IUPAC Name: 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3S)-oxan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile
• SMILES: Cc1noc(-c2c(N3CCC(N[C@H]4CCCOC4)CC3)nc3c(C#N)cc(CC(F)(F)F)cc3c2C)n1
• InChI: InChI=1S/C26H29F3N6O2/c1-15-21-11-17(12-26(27,28)29)10-18(13-30)23(21)33-24(22(15)25-31-16(2)34-37-25)35-7-5-19(6-8-35)32-20-4-3-9-36-14-20/h10-11,19-20,32H,3-9,12,14H2,1-2H3/t20-/m0/s1
• InChIKey: NNXIMLGZSDJXAH-FQEVSTJZSA-N
• XLogP: 4.62
• TPSA: 100.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	4.62
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)-oxan-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)-oxan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile (CID 137434096) is 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3S)-oxan-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)-oxan-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)-oxan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile is Cc1noc(-c2c(N3CCC(N[C@H]4CCCOC4)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)-oxan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile?

The InChIKey is NNXIMLGZSDJXAH-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-15-21-11-17(12-26(27,28)29)10-18(13-30)23(21)33-24(22(15)25-31-16(2)34-37-25)35-7-5-19(6-8-35)32-20-4-3-9-36-14-20/h10-11,19-20,32H,3-9,12,14H2,1-2H3/t20-/m0/s1.

What are the key properties of 4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[4-[[(3S)-oxan-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)-oxan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile has a molecular weight of 514.55 g/mol, XLogP of 4.62, 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)-oxan-3-yl]amino]piperidin-1-yl]-6-(2,2,2-trifluoroethyl)quinoline-8-carbonitrile is sourced from PubChem (CID 137434096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).