4-[[4-[4-[(1S,2S)-2-(2,3-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-fluorophenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol

C50H52F3N7O2S — CID 177266632

About 4-[[4-[4-[(1S,2S)-2-(2,3-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-fluorophenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol

4-[[4-[4-[(1S,2S)-2-(2,3-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-fluorophenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol (PubChem CID 177266632) has the molecular formula C50H52F3N7O2S and a molecular weight of 872.07 g/mol. Its IUPAC name is 4-[[4-[4-[(1S,2S)-2-(2,3-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-fluorophenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-[[4-[4-[(1S,2S)-2-(2,3-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-fluorophenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol
• PubChem CID: 177266632
• Molecular Formula: C50H52F3N7O2S
• Molecular Weight: 872.07 g/mol
• Exact Mass: 871.39
• IUPAC Name: 4-[[4-[4-[(1S,2S)-2-(2,3-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-fluorophenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol
• SMILES: Cc1sc2c(c1C)C(c1ccc(N3CCC(O)(CN4CCN(c5ccc(C6c7ccc(O)cc7CC[C@@H]6c6cccc(F)c6F)c(F)c5)CC4)CC3)cc1)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C50H52F3N7O2S/c1-29-31(3)63-49-44(29)47(54-30(2)48-56-55-32(4)60(48)49)33-8-11-35(12-9-33)58-20-18-50(62,19-21-58)28-57-22-24-59(25-23-57)36-13-16-41(43(52)27-36)45-38-17-14-37(61)26-34(38)10-15-39(45)40-6-5-7-42(51)46(40)53/h5-9,11-14,16-17,26-27,30,39,45,61-62H,10,15,18-25,28H2,1-4H3/t30-,39+,45?/m0/s1
• InChIKey: ABQCSMGOBBWVNF-YEQWHWAESA-N
• XLogP: 9.30
• TPSA: 93.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.07
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(1S,2S)-2-(2,3-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-fluorophenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol?

The IUPAC name of 4-[[4-[4-[(1S,2S)-2-(2,3-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-fluorophenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol (CID 177266632) is 4-[[4-[4-[(1S,2S)-2-(2,3-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-fluorophenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol.

What is the SMILES notation for 4-[[4-[4-[(1S,2S)-2-(2,3-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-fluorophenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol?

The canonical SMILES for 4-[[4-[4-[(1S,2S)-2-(2,3-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-fluorophenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol is Cc1sc2c(c1C)C(c1ccc(N3CCC(O)(CN4CCN(c5ccc(C6c7ccc(O)cc7CC[C@@H]6c6cccc(F)c6F)c(F)c5)CC4)CC3)cc1)=N[C@@H](C)c1nnc(C)n1-2.

What is the InChIKey of 4-[[4-[4-[(1S,2S)-2-(2,3-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-fluorophenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol?

The InChIKey is ABQCSMGOBBWVNF-YEQWHWAESA-N. The full InChI is InChI=1S/C50H52F3N7O2S/c1-29-31(3)63-49-44(29)47(54-30(2)48-56-55-32(4)60(48)49)33-8-11-35(12-9-33)58-20-18-50(62,19-21-58)28-57-22-24-59(25-23-57)36-13-16-41(43(52)27-36)45-38-17-14-37(61)26-34(38)10-15-39(45)40-6-5-7-42(51)46(40)53/h5-9,11-14,16-17,26-27,30,39,45,61-62H,10,15,18-25,28H2,1-4H3/t30-,39+,45?/m0/s1.

What are the key properties of 4-[[4-[4-[(1S,2S)-2-(2,3-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-fluorophenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol?

4-[[4-[4-[(1S,2S)-2-(2,3-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-fluorophenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol has a molecular weight of 872.07 g/mol, XLogP of 9.30, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[(1S,2S)-2-(2,3-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-fluorophenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]piperidin-4-ol is sourced from PubChem (CID 177266632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).