4-[[4-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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

C53H54F2N8O3S — CID 177266241

About 4-[[4-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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 177266241) has the molecular formula C53H54F2N8O3S and a molecular weight of 921.13 g/mol. Its IUPAC name is 4-[[4-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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: 177266241
• Molecular Formula: C53H54F2N8O3S
• Molecular Weight: 921.13 g/mol
• Exact Mass: 920.40
• IUPAC Name: 4-[[4-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6F)cc5)CC4)CC3)cc1)=N[C@@H](Cc1ncco1)c1nnc(C)n1-2
• InChI: InChI=1S/C53H54F2N8O3S/c1-32-33(2)67-52-48(32)50(57-46(30-47-56-20-27-66-47)51-59-58-34(3)63(51)52)36-6-12-39(13-7-36)61-21-18-53(65,19-22-61)31-60-23-25-62(26-24-60)40-10-4-35(5-11-40)49-42-17-14-41(64)28-37(42)8-15-44(49)43-16-9-38(54)29-45(43)55/h4-7,9-14,16-17,20,27-29,44,46,49,64-65H,8,15,18-19,21-26,30-31H2,1-3H3/t44-,46+,49-/m1/s1
• InChIKey: NSCOYLKXMYZLOC-CRHSMECVSA-N
• XLogP: 9.38
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.13
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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 177266241) is 4-[[4-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6F)cc5)CC4)CC3)cc1)=N[C@@H](Cc1ncco1)c1nnc(C)n1-2.

What is the InChIKey of 4-[[4-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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 NSCOYLKXMYZLOC-CRHSMECVSA-N. The full InChI is InChI=1S/C53H54F2N8O3S/c1-32-33(2)67-52-48(32)50(57-46(30-47-56-20-27-66-47)51-59-58-34(3)63(51)52)36-6-12-39(13-7-36)61-21-18-53(65,19-22-61)31-60-23-25-62(26-24-60)40-10-4-35(5-11-40)49-42-17-14-41(64)28-37(42)8-15-44(49)43-16-9-38(54)29-45(43)55/h4-7,9-14,16-17,20,27-29,44,46,49,64-65H,8,15,18-19,21-26,30-31H2,1-3H3/t44-,46+,49-/m1/s1.

What are the key properties of 4-[[4-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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 921.13 g/mol, XLogP of 9.38, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]-1-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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 177266241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).