3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide

C33H38N6O2 — CID 160513409

About 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide

3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide (PubChem CID 160513409) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
• PubChem CID: 160513409
• Molecular Formula: C33H38N6O2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.31
• IUPAC Name: 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
• SMILES: Cc1noc(-c2ccc(N3CCC[C@H](CC4CCCC[C@H]4Nc4cc(-c5cccc(C(N)=O)c5)ccn4)C3)cc2)n1
• InChI: InChI=1S/C33H38N6O2/c1-22-36-33(41-38-22)24-11-13-29(14-12-24)39-17-5-6-23(21-39)18-27-7-2-3-10-30(27)37-31-20-26(15-16-35-31)25-8-4-9-28(19-25)32(34)40/h4,8-9,11-16,19-20,23,27,30H,2-3,5-7,10,17-18,21H2,1H3,(H2,34,40)(H,35,37)/t23-,27?,30-/m1/s1
• InChIKey: QTIJXFUUZMFXKP-VSIXNHGSSA-N
• XLogP: 6.48
• TPSA: 110.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide?

The IUPAC name of 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide (CID 160513409) is 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide.

What is the SMILES notation for 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide?

The canonical SMILES for 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide is Cc1noc(-c2ccc(N3CCC[C@H](CC4CCCC[C@H]4Nc4cc(-c5cccc(C(N)=O)c5)ccn4)C3)cc2)n1.

What is the InChIKey of 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide?

The InChIKey is QTIJXFUUZMFXKP-VSIXNHGSSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-22-36-33(41-38-22)24-11-13-29(14-12-24)39-17-5-6-23(21-39)18-27-7-2-3-10-30(27)37-31-20-26(15-16-35-31)25-8-4-9-28(19-25)32(34)40/h4,8-9,11-16,19-20,23,27,30H,2-3,5-7,10,17-18,21H2,1H3,(H2,34,40)(H,35,37)/t23-,27?,30-/m1/s1.

What are the key properties of 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide?

3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide has a molecular weight of 550.71 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide is sourced from PubChem (CID 160513409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).