3-[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-oxo-1-[4-pentoxy-3-(trifluoromethyl)anilino]-3-propan-2-yl-1,3-thiazolidin-4-yl]benzoic acid

C54H58F5N7O7S — CID 140573256

About 3-[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-oxo-1-[4-pentoxy-3-(trifluoromethyl)anilino]-3-propan-2-yl-1,3-thiazolidin-4-yl]benzoic acid

3-[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-oxo-1-[4-pentoxy-3-(trifluoromethyl)anilino]-3-propan-2-yl-1,3-thiazolidin-4-yl]benzoic acid (PubChem CID 140573256) has the molecular formula C54H58F5N7O7S and a molecular weight of 1044.16 g/mol. Its IUPAC name is 3-[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-oxo-1-[4-pentoxy-3-(trifluoromethyl)anilino]-3-propan-2-yl-1,3-thiazolidin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-oxo-1-[4-pentoxy-3-(trifluoromethyl)anilino]-3-propan-2-yl-1,3-thiazolidin-4-yl]benzoic acid
• PubChem CID: 140573256
• Molecular Formula: C54H58F5N7O7S
• Molecular Weight: 1044.16 g/mol
• Exact Mass: 1043.40
• IUPAC Name: 3-[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-oxo-1-[4-pentoxy-3-(trifluoromethyl)anilino]-3-propan-2-yl-1,3-thiazolidin-4-yl]benzoic acid
• SMILES: CCCCCOc1ccc(NS2(c3ccc(N4CCN(c5ccc(OC[C@H]6OC[C@](Cn7cncn7)(c7ccc(F)cc7F)O6)cc5)CC4)cc3)CC(c3cccc(C(=O)O)c3)N(C(C)C)C2=O)cc1C(F)(F)F
• InChI: InChI=1S/C54H58F5N7O7S/c1-4-5-6-26-70-49-21-11-40(29-46(49)54(57,58)59)62-74(31-48(66(36(2)3)52(74)69)37-8-7-9-38(27-37)51(67)68)44-18-14-42(15-19-44)64-24-22-63(23-25-64)41-12-16-43(17-13-41)71-30-50-72-33-53(73-50,32-65-35-60-34-61-65)45-20-10-39(55)28-47(45)56/h7-21,27-29,34-36,48,50,62H,4-6,22-26,30-33H2,1-3H3,(H,67,68)/t48?,50-,53+/m0/s1
• InChIKey: ZNKGDZHPBSVSEY-OYARSXCHSA-N
• XLogP: 11.29
• TPSA: 143.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.16
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-oxo-1-[4-pentoxy-3-(trifluoromethyl)anilino]-3-propan-2-yl-1,3-thiazolidin-4-yl]benzoic acid?

The IUPAC name of 3-[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-oxo-1-[4-pentoxy-3-(trifluoromethyl)anilino]-3-propan-2-yl-1,3-thiazolidin-4-yl]benzoic acid (CID 140573256) is 3-[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-oxo-1-[4-pentoxy-3-(trifluoromethyl)anilino]-3-propan-2-yl-1,3-thiazolidin-4-yl]benzoic acid.

What is the SMILES notation for 3-[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-oxo-1-[4-pentoxy-3-(trifluoromethyl)anilino]-3-propan-2-yl-1,3-thiazolidin-4-yl]benzoic acid?

The canonical SMILES for 3-[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-oxo-1-[4-pentoxy-3-(trifluoromethyl)anilino]-3-propan-2-yl-1,3-thiazolidin-4-yl]benzoic acid is CCCCCOc1ccc(NS2(c3ccc(N4CCN(c5ccc(OC[C@H]6OC[C@](Cn7cncn7)(c7ccc(F)cc7F)O6)cc5)CC4)cc3)CC(c3cccc(C(=O)O)c3)N(C(C)C)C2=O)cc1C(F)(F)F.

What is the InChIKey of 3-[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-oxo-1-[4-pentoxy-3-(trifluoromethyl)anilino]-3-propan-2-yl-1,3-thiazolidin-4-yl]benzoic acid?

The InChIKey is ZNKGDZHPBSVSEY-OYARSXCHSA-N. The full InChI is InChI=1S/C54H58F5N7O7S/c1-4-5-6-26-70-49-21-11-40(29-46(49)54(57,58)59)62-74(31-48(66(36(2)3)52(74)69)37-8-7-9-38(27-37)51(67)68)44-18-14-42(15-19-44)64-24-22-63(23-25-64)41-12-16-43(17-13-41)71-30-50-72-33-53(73-50,32-65-35-60-34-61-65)45-20-10-39(55)28-47(45)56/h7-21,27-29,34-36,48,50,62H,4-6,22-26,30-33H2,1-3H3,(H,67,68)/t48?,50-,53+/m0/s1.

What are the key properties of 3-[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-oxo-1-[4-pentoxy-3-(trifluoromethyl)anilino]-3-propan-2-yl-1,3-thiazolidin-4-yl]benzoic acid?

3-[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-oxo-1-[4-pentoxy-3-(trifluoromethyl)anilino]-3-propan-2-yl-1,3-thiazolidin-4-yl]benzoic acid has a molecular weight of 1044.16 g/mol, XLogP of 11.29, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-oxo-1-[4-pentoxy-3-(trifluoromethyl)anilino]-3-propan-2-yl-1,3-thiazolidin-4-yl]benzoic acid is sourced from PubChem (CID 140573256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).