4-[[4-[3,5-difluoro-4-[(1R)-1-(4-hydroxy-2-methylphenyl)propyl]phenyl]piperidin-1-yl]methyl]-1-[3-methoxy-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

C46H54F2N6O3S — CID 177319523

About 4-[[4-[3,5-difluoro-4-[(1R)-1-(4-hydroxy-2-methylphenyl)propyl]phenyl]piperidin-1-yl]methyl]-1-[3-methoxy-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-[3,5-difluoro-4-[(1R)-1-(4-hydroxy-2-methylphenyl)propyl]phenyl]piperidin-1-yl]methyl]-1-[3-methoxy-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 177319523) has the molecular formula C46H54F2N6O3S and a molecular weight of 809.04 g/mol. Its IUPAC name is 4-[[4-[3,5-difluoro-4-[(1R)-1-(4-hydroxy-2-methylphenyl)propyl]phenyl]piperidin-1-yl]methyl]-1-[3-methoxy-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-[3,5-difluoro-4-[(1R)-1-(4-hydroxy-2-methylphenyl)propyl]phenyl]piperidin-1-yl]methyl]-1-[3-methoxy-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: 177319523
• Molecular Formula: C46H54F2N6O3S
• Molecular Weight: 809.04 g/mol
• Exact Mass: 808.39
• IUPAC Name: 4-[[4-[3,5-difluoro-4-[(1R)-1-(4-hydroxy-2-methylphenyl)propyl]phenyl]piperidin-1-yl]methyl]-1-[3-methoxy-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: CC[C@H](c1ccc(O)cc1C)c1c(F)cc(C2CCN(CC3(O)CCN(c4ccc(C5=N[C@@H](C)c6nnc(C)n6-c6sc(C)c(C)c65)c(OC)c4)CC3)CC2)cc1F
• InChI: InChI=1S/C46H54F2N6O3S/c1-8-35(36-12-10-34(55)21-26(36)2)42-38(47)22-32(23-39(42)48)31-13-17-52(18-14-31)25-46(56)15-19-53(20-16-46)33-9-11-37(40(24-33)57-7)43-41-27(3)29(5)58-45(41)54-30(6)50-51-44(54)28(4)49-43/h9-12,21-24,28,31,35,55-56H,8,13-20,25H2,1-7H3/t28-,35+/m0/s1
• InChIKey: NIJCVVIWZAUNSE-JADSYQMUSA-N
• XLogP: 9.22
• TPSA: 99.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.04
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3,5-difluoro-4-[(1R)-1-(4-hydroxy-2-methylphenyl)propyl]phenyl]piperidin-1-yl]methyl]-1-[3-methoxy-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-[3,5-difluoro-4-[(1R)-1-(4-hydroxy-2-methylphenyl)propyl]phenyl]piperidin-1-yl]methyl]-1-[3-methoxy-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 177319523) is 4-[[4-[3,5-difluoro-4-[(1R)-1-(4-hydroxy-2-methylphenyl)propyl]phenyl]piperidin-1-yl]methyl]-1-[3-methoxy-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-[3,5-difluoro-4-[(1R)-1-(4-hydroxy-2-methylphenyl)propyl]phenyl]piperidin-1-yl]methyl]-1-[3-methoxy-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-[3,5-difluoro-4-[(1R)-1-(4-hydroxy-2-methylphenyl)propyl]phenyl]piperidin-1-yl]methyl]-1-[3-methoxy-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 CC[C@H](c1ccc(O)cc1C)c1c(F)cc(C2CCN(CC3(O)CCN(c4ccc(C5=N[C@@H](C)c6nnc(C)n6-c6sc(C)c(C)c65)c(OC)c4)CC3)CC2)cc1F.

What is the InChIKey of 4-[[4-[3,5-difluoro-4-[(1R)-1-(4-hydroxy-2-methylphenyl)propyl]phenyl]piperidin-1-yl]methyl]-1-[3-methoxy-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 NIJCVVIWZAUNSE-JADSYQMUSA-N. The full InChI is InChI=1S/C46H54F2N6O3S/c1-8-35(36-12-10-34(55)21-26(36)2)42-38(47)22-32(23-39(42)48)31-13-17-52(18-14-31)25-46(56)15-19-53(20-16-46)33-9-11-37(40(24-33)57-7)43-41-27(3)29(5)58-45(41)54-30(6)50-51-44(54)28(4)49-43/h9-12,21-24,28,31,35,55-56H,8,13-20,25H2,1-7H3/t28-,35+/m0/s1.

What are the key properties of 4-[[4-[3,5-difluoro-4-[(1R)-1-(4-hydroxy-2-methylphenyl)propyl]phenyl]piperidin-1-yl]methyl]-1-[3-methoxy-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-[3,5-difluoro-4-[(1R)-1-(4-hydroxy-2-methylphenyl)propyl]phenyl]piperidin-1-yl]methyl]-1-[3-methoxy-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 809.04 g/mol, XLogP of 9.22, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3,5-difluoro-4-[(1R)-1-(4-hydroxy-2-methylphenyl)propyl]phenyl]piperidin-1-yl]methyl]-1-[3-methoxy-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 177319523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).