2-[5-chloro-4-[3-[(1,1-dioxothian-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2-fluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone

C102H125Cl4F7N12O9S — CID 159608998

About 2-[5-chloro-4-[3-[(1,1-dioxothian-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2-fluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone

2-[5-chloro-4-[3-[(1,1-dioxothian-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2-fluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone (PubChem CID 159608998) has the molecular formula C102H125Cl4F7N12O9S and a molecular weight of 1970.06 g/mol. Its IUPAC name is 2-[5-chloro-4-[3-[(1,1-dioxothian-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2-fluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-chloro-4-[3-[(1,1-dioxothian-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2-fluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone
• PubChem CID: 159608998
• Molecular Formula: C102H125Cl4F7N12O9S
• Molecular Weight: 1970.06 g/mol
• Exact Mass: 1966.81
• IUPAC Name: 2-[5-chloro-4-[3-[(1,1-dioxothian-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2-fluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone
• SMILES: O=C(Cc1cc(-c2cccc(NCC3CCOCC3)c2)c(Cl)cn1)[C@@H]1CCCN(CC(F)(F)F)C1.O=C(Cc1cc(-c2cccc(NCC3CCOCC3)c2)c(Cl)cn1)[C@H]1CCCN(CC(F)(F)F)C1.O=C(Cc1cc(-c2cccc(NCC3CCOCC3)c2)c(Cl)cn1)[C@H]1CCCN(CCF)C1.O=C(Cc1cc(-c2cccc(NCC3CCS(=O)(=O)CC3)c2)c(Cl)cn1)[C@@H]1CCCNC1
• InChI: InChI=1S/2C26H31ClF3N3O2.C26H33ClFN3O2.C24H30ClN3O3S/c2*27-24-15-32-22(13-25(34)20-4-2-8-33(16-20)17-26(28,29)30)12-23(24)19-3-1-5-21(11-19)31-14-18-6-9-35-10-7-18;27-25-17-30-23(15-26(32)21-4-2-9-31(18-21)10-8-28)14-24(25)20-3-1-5-22(13-20)29-16-19-6-11-33-12-7-19;25-23-16-28-21(13-24(29)19-4-2-8-26-15-19)12-22(23)18-3-1-5-20(11-18)27-14-17-6-9-32(30,31)10-7-17/h2*1,3,5,11-12,15,18,20,31H,2,4,6-10,13-14,16-17H2;1,3,5,13-14,17,19,21,29H,2,4,6-12,15-16,18H2;1,3,5,11-12,16-17,19,26-27H,2,4,6-10,13-15H2/t2*20-;21-;19-/m1001/s1
• InChIKey: MMKYKWUDQXMKDE-NCKMQFHFSA-N
• XLogP: 20.04
• TPSA: 251.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1970.06
LogP ≤ 5	20.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[3-[(1,1-dioxothian-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2-fluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone?

The IUPAC name of 2-[5-chloro-4-[3-[(1,1-dioxothian-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2-fluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone (CID 159608998) is 2-[5-chloro-4-[3-[(1,1-dioxothian-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2-fluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone.

What is the SMILES notation for 2-[5-chloro-4-[3-[(1,1-dioxothian-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2-fluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone?

The canonical SMILES for 2-[5-chloro-4-[3-[(1,1-dioxothian-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2-fluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone is O=C(Cc1cc(-c2cccc(NCC3CCOCC3)c2)c(Cl)cn1)[C@@H]1CCCN(CC(F)(F)F)C1.O=C(Cc1cc(-c2cccc(NCC3CCOCC3)c2)c(Cl)cn1)[C@H]1CCCN(CC(F)(F)F)C1.O=C(Cc1cc(-c2cccc(NCC3CCOCC3)c2)c(Cl)cn1)[C@H]1CCCN(CCF)C1.O=C(Cc1cc(-c2cccc(NCC3CCS(=O)(=O)CC3)c2)c(Cl)cn1)[C@@H]1CCCNC1.

What is the InChIKey of 2-[5-chloro-4-[3-[(1,1-dioxothian-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2-fluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone?

The InChIKey is MMKYKWUDQXMKDE-NCKMQFHFSA-N. The full InChI is InChI=1S/2C26H31ClF3N3O2.C26H33ClFN3O2.C24H30ClN3O3S/c2*27-24-15-32-22(13-25(34)20-4-2-8-33(16-20)17-26(28,29)30)12-23(24)19-3-1-5-21(11-19)31-14-18-6-9-35-10-7-18;27-25-17-30-23(15-26(32)21-4-2-9-31(18-21)10-8-28)14-24(25)20-3-1-5-22(13-20)29-16-19-6-11-33-12-7-19;25-23-16-28-21(13-24(29)19-4-2-8-26-15-19)12-22(23)18-3-1-5-20(11-18)27-14-17-6-9-32(30,31)10-7-17/h2*1,3,5,11-12,15,18,20,31H,2,4,6-10,13-14,16-17H2;1,3,5,13-14,17,19,21,29H,2,4,6-12,15-16,18H2;1,3,5,11-12,16-17,19,26-27H,2,4,6-10,13-15H2/t2*20-;21-;19-/m1001/s1.

What are the key properties of 2-[5-chloro-4-[3-[(1,1-dioxothian-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2-fluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone?

2-[5-chloro-4-[3-[(1,1-dioxothian-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2-fluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone has a molecular weight of 1970.06 g/mol, XLogP of 20.04, 32 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-4-[3-[(1,1-dioxothian-4-yl)methylamino]phenyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2-fluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone;2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethanone is sourced from PubChem (CID 159608998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).