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]-4,5-dihexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one

C47H63F2N7O5 — CID 141309686

About 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]-4,5-dihexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one

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]-4,5-dihexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one (PubChem CID 141309686) has the molecular formula C47H63F2N7O5 and a molecular weight of 844.06 g/mol. Its IUPAC name is 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]-4,5-dihexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one.

Molecular Properties

• Compound Name: 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]-4,5-dihexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one
• PubChem CID: 141309686
• Molecular Formula: C47H63F2N7O5
• Molecular Weight: 844.06 g/mol
• Exact Mass: 843.49
• IUPAC Name: 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]-4,5-dihexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one
• SMILES: CCCCCCC1N(c2ccc(N3CCN(c4ccc(OC[C@H]5OC[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C(=O)N(C(C)C)C1(O)CCCCCC
• InChI: InChI=1S/C47H63F2N7O5/c1-5-7-9-11-13-43-47(58,24-12-10-8-6-2)56(35(3)4)45(57)55(43)39-17-15-37(16-18-39)52-25-27-53(28-26-52)38-19-21-40(22-20-38)59-30-44-60-32-46(61-44,31-54-34-50-33-51-54)41-23-14-36(48)29-42(41)49/h14-23,29,33-35,43-44,58H,5-13,24-28,30-32H2,1-4H3/t43?,44-,46+,47?/m0/s1
• InChIKey: KHDYJAZUVMDOOC-NUFYNVPPSA-N
• XLogP: 8.88
• TPSA: 108.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.06
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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]-4,5-dihexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one?

The IUPAC name of 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]-4,5-dihexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one (CID 141309686) is 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]-4,5-dihexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one.

What is the SMILES notation for 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]-4,5-dihexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one?

The canonical SMILES for 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]-4,5-dihexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one is CCCCCCC1N(c2ccc(N3CCN(c4ccc(OC[C@H]5OC[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C(=O)N(C(C)C)C1(O)CCCCCC.

What is the InChIKey of 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]-4,5-dihexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one?

The InChIKey is KHDYJAZUVMDOOC-NUFYNVPPSA-N. The full InChI is InChI=1S/C47H63F2N7O5/c1-5-7-9-11-13-43-47(58,24-12-10-8-6-2)56(35(3)4)45(57)55(43)39-17-15-37(16-18-39)52-25-27-53(28-26-52)38-19-21-40(22-20-38)59-30-44-60-32-46(61-44,31-54-34-50-33-51-54)41-23-14-36(48)29-42(41)49/h14-23,29,33-35,43-44,58H,5-13,24-28,30-32H2,1-4H3/t43?,44-,46+,47?/m0/s1.

What are the key properties of 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]-4,5-dihexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one?

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]-4,5-dihexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one has a molecular weight of 844.06 g/mol, XLogP of 8.88, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-4,5-dihexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one is sourced from PubChem (CID 141309686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).