N-[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-amine

C33H36F3N5O2 — CID 160661961

About N-[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-amine

N-[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-amine (PubChem CID 160661961) has the molecular formula C33H36F3N5O2 and a molecular weight of 591.68 g/mol. Its IUPAC name is N-[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-amine
• PubChem CID: 160661961
• Molecular Formula: C33H36F3N5O2
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.28
• IUPAC Name: N-[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-amine
• SMILES: Cc1noc(-c2ccc(N3CCC[C@H](CC4CCCC[C@H]4Nc4cc(-c5cccc(OC(F)(F)F)c5)ccn4)C3)cc2)n1
• InChI: InChI=1S/C33H36F3N5O2/c1-22-38-32(43-40-22)24-11-13-28(14-12-24)41-17-5-6-23(21-41)18-27-7-2-3-10-30(27)39-31-20-26(15-16-37-31)25-8-4-9-29(19-25)42-33(34,35)36/h4,8-9,11-16,19-20,23,27,30H,2-3,5-7,10,17-18,21H2,1H3,(H,37,39)/t23-,27?,30-/m1/s1
• InChIKey: RLUDTNWVUAYTJP-VSIXNHGSSA-N
• XLogP: 8.28
• TPSA: 76.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-amine?

The IUPAC name of N-[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-amine (CID 160661961) is N-[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-amine.

What is the SMILES notation for N-[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-amine?

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

What is the InChIKey of N-[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-amine?

The InChIKey is RLUDTNWVUAYTJP-VSIXNHGSSA-N. The full InChI is InChI=1S/C33H36F3N5O2/c1-22-38-32(43-40-22)24-11-13-28(14-12-24)41-17-5-6-23(21-41)18-27-7-2-3-10-30(27)39-31-20-26(15-16-37-31)25-8-4-9-29(19-25)42-33(34,35)36/h4,8-9,11-16,19-20,23,27,30H,2-3,5-7,10,17-18,21H2,1H3,(H,37,39)/t23-,27?,30-/m1/s1.

What are the key properties of N-[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-amine?

N-[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-amine has a molecular weight of 591.68 g/mol, XLogP of 8.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-amine is sourced from PubChem (CID 160661961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).