4-[[4-(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)piperidin-1-yl]methyl]-1-[3-fluoro-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;(3Z)-2-fluorohexa-1,3,5-triene;3-methyl-4-propylphenol

C51H59F3N6O2S — CID 177319503

About 4-[[4-(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)piperidin-1-yl]methyl]-1-[3-fluoro-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;(3Z)-2-fluorohexa-1,3,5-triene;3-methyl-4-propylphenol

4-[[4-(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)piperidin-1-yl]methyl]-1-[3-fluoro-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;(3Z)-2-fluorohexa-1,3,5-triene;3-methyl-4-propylphenol (PubChem CID 177319503) has the molecular formula C51H59F3N6O2S and a molecular weight of 877.13 g/mol. Its IUPAC name is 4-[[4-(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)piperidin-1-yl]methyl]-1-[3-fluoro-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;(3Z)-2-fluorohexa-1,3,5-triene;3-methyl-4-propylphenol.

Molecular Properties

• Compound Name: 4-[[4-(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)piperidin-1-yl]methyl]-1-[3-fluoro-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;(3Z)-2-fluorohexa-1,3,5-triene;3-methyl-4-propylphenol
• PubChem CID: 177319503
• Molecular Formula: C51H59F3N6O2S
• Molecular Weight: 877.13 g/mol
• Exact Mass: 876.44
• IUPAC Name: 4-[[4-(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)piperidin-1-yl]methyl]-1-[3-fluoro-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;(3Z)-2-fluorohexa-1,3,5-triene;3-methyl-4-propylphenol
• SMILES: C=C/C=C\C(=C)F.CCCc1ccc(O)cc1C.Cc1sc2c(c1C)C(c1ccc(N3CCC(O)(CN4CCC(c5cc#cc(F)c5)CC4)CC3)cc1F)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C35H38F2N6OS.C10H14O.C6H7F/c1-21-23(3)45-34-31(21)32(38-22(2)33-40-39-24(4)43(33)34)29-9-8-28(19-30(29)37)42-16-12-35(44,13-17-42)20-41-14-10-25(11-15-41)26-6-5-7-27(36)18-26;1-3-4-9-5-6-10(11)7-8(9)2;1-3-4-5-6(2)7/h6,8-9,18-19,22,25,44H,10-17,20H2,1-4H3;5-7,11H,3-4H2,1-2H3;3-5H,1-2H2/b;;5-4-/t22-;;/m0../s1
• InChIKey: FCAMRTKYLIOTCW-GESQZJCJSA-N
• XLogP: 11.12
• TPSA: 90.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.13
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)piperidin-1-yl]methyl]-1-[3-fluoro-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;(3Z)-2-fluorohexa-1,3,5-triene;3-methyl-4-propylphenol?

The IUPAC name of 4-[[4-(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)piperidin-1-yl]methyl]-1-[3-fluoro-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;(3Z)-2-fluorohexa-1,3,5-triene;3-methyl-4-propylphenol (CID 177319503) is 4-[[4-(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)piperidin-1-yl]methyl]-1-[3-fluoro-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;(3Z)-2-fluorohexa-1,3,5-triene;3-methyl-4-propylphenol.

What is the SMILES notation for 4-[[4-(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)piperidin-1-yl]methyl]-1-[3-fluoro-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;(3Z)-2-fluorohexa-1,3,5-triene;3-methyl-4-propylphenol?

The canonical SMILES for 4-[[4-(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)piperidin-1-yl]methyl]-1-[3-fluoro-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;(3Z)-2-fluorohexa-1,3,5-triene;3-methyl-4-propylphenol is C=C/C=C\C(=C)F.CCCc1ccc(O)cc1C.Cc1sc2c(c1C)C(c1ccc(N3CCC(O)(CN4CCC(c5cc#cc(F)c5)CC4)CC3)cc1F)=N[C@@H](C)c1nnc(C)n1-2.

What is the InChIKey of 4-[[4-(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)piperidin-1-yl]methyl]-1-[3-fluoro-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;(3Z)-2-fluorohexa-1,3,5-triene;3-methyl-4-propylphenol?

The InChIKey is FCAMRTKYLIOTCW-GESQZJCJSA-N. The full InChI is InChI=1S/C35H38F2N6OS.C10H14O.C6H7F/c1-21-23(3)45-34-31(21)32(38-22(2)33-40-39-24(4)43(33)34)29-9-8-28(19-30(29)37)42-16-12-35(44,13-17-42)20-41-14-10-25(11-15-41)26-6-5-7-27(36)18-26;1-3-4-9-5-6-10(11)7-8(9)2;1-3-4-5-6(2)7/h6,8-9,18-19,22,25,44H,10-17,20H2,1-4H3;5-7,11H,3-4H2,1-2H3;3-5H,1-2H2/b;;5-4-/t22-;;/m0../s1.

What are the key properties of 4-[[4-(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)piperidin-1-yl]methyl]-1-[3-fluoro-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;(3Z)-2-fluorohexa-1,3,5-triene;3-methyl-4-propylphenol?

4-[[4-(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)piperidin-1-yl]methyl]-1-[3-fluoro-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;(3Z)-2-fluorohexa-1,3,5-triene;3-methyl-4-propylphenol has a molecular weight of 877.13 g/mol, XLogP of 11.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(5-fluorocyclohexa-1,5-dien-3-yn-1-yl)piperidin-1-yl]methyl]-1-[3-fluoro-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;(3Z)-2-fluorohexa-1,3,5-triene;3-methyl-4-propylphenol is sourced from PubChem (CID 177319503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).