1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(oxan-2-ylmethylsulfonyl)propan-1-one

C66H91F9N8O15S4 — CID 157492624

About 1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(oxan-2-ylmethylsulfonyl)propan-1-one

1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(oxan-2-ylmethylsulfonyl)propan-1-one (PubChem CID 157492624) has the molecular formula C66H91F9N8O15S4 and a molecular weight of 1535.74 g/mol. Its IUPAC name is 1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(oxan-2-ylmethylsulfonyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(oxan-2-ylmethylsulfonyl)propan-1-one
• PubChem CID: 157492624
• Molecular Formula: C66H91F9N8O15S4
• Molecular Weight: 1535.74 g/mol
• Exact Mass: 1534.53
• IUPAC Name: 1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(oxan-2-ylmethylsulfonyl)propan-1-one
• SMILES: N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CCS(=O)(=O)CC(=O)N2CCOCC2)CC1.N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CCS(=O)(=O)CC(=O)N2CCS(=O)(=O)CC2)CC1.N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CCS(=O)(=O)CC2CCCCO2)CC1
• InChI: InChI=1S/C22H30F3N3O6S2.C22H30F3N3O5S.C22H31F3N2O4S/c23-17-13-19(25)18(24)11-16(17)12-20(26)15-1-4-27(5-2-15)21(29)3-8-36(33,34)14-22(30)28-6-9-35(31,32)10-7-28;23-17-13-19(25)18(24)11-16(17)12-20(26)15-1-4-27(5-2-15)21(29)3-10-34(31,32)14-22(30)28-6-8-33-9-7-28;23-18-13-20(25)19(24)11-16(18)12-21(26)15-4-7-27(8-5-15)22(28)6-10-32(29,30)14-17-3-1-2-9-31-17/h11,13,15,20H,1-10,12,14,26H2;11,13,15,20H,1-10,12,14,26H2;11,13,15,17,21H,1-10,12,14,26H2/t2*20-;17?,21-/m111/s1
• InChIKey: BXLPDWUXELJZCO-YOSQEDGYSA-N
• XLogP: 3.74
• TPSA: 334.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1535.74
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(oxan-2-ylmethylsulfonyl)propan-1-one?

The IUPAC name of 1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(oxan-2-ylmethylsulfonyl)propan-1-one (CID 157492624) is 1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(oxan-2-ylmethylsulfonyl)propan-1-one.

What is the SMILES notation for 1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(oxan-2-ylmethylsulfonyl)propan-1-one?

The canonical SMILES for 1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(oxan-2-ylmethylsulfonyl)propan-1-one is N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CCS(=O)(=O)CC(=O)N2CCOCC2)CC1.N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CCS(=O)(=O)CC(=O)N2CCS(=O)(=O)CC2)CC1.N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CCS(=O)(=O)CC2CCCCO2)CC1.

What is the InChIKey of 1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(oxan-2-ylmethylsulfonyl)propan-1-one?

The InChIKey is BXLPDWUXELJZCO-YOSQEDGYSA-N. The full InChI is InChI=1S/C22H30F3N3O6S2.C22H30F3N3O5S.C22H31F3N2O4S/c23-17-13-19(25)18(24)11-16(17)12-20(26)15-1-4-27(5-2-15)21(29)3-8-36(33,34)14-22(30)28-6-9-35(31,32)10-7-28;23-17-13-19(25)18(24)11-16(17)12-20(26)15-1-4-27(5-2-15)21(29)3-10-34(31,32)14-22(30)28-6-8-33-9-7-28;23-18-13-20(25)19(24)11-16(18)12-21(26)15-4-7-27(8-5-15)22(28)6-10-32(29,30)14-17-3-1-2-9-31-17/h11,13,15,20H,1-10,12,14,26H2;11,13,15,20H,1-10,12,14,26H2;11,13,15,17,21H,1-10,12,14,26H2/t2*20-;17?,21-/m111/s1.

What are the key properties of 1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(oxan-2-ylmethylsulfonyl)propan-1-one?

1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(oxan-2-ylmethylsulfonyl)propan-1-one has a molecular weight of 1535.74 g/mol, XLogP of 3.74, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(oxan-2-ylmethylsulfonyl)propan-1-one is sourced from PubChem (CID 157492624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).