(4S)-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-hexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one

C41H51F2N7O5 — CID 165179362

About (4S)-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-hexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one

(4S)-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-hexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one (PubChem CID 165179362) has the molecular formula C41H51F2N7O5 and a molecular weight of 759.90 g/mol. Its IUPAC name is (4S)-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-hexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-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-hexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one
• PubChem CID: 165179362
• Molecular Formula: C41H51F2N7O5
• Molecular Weight: 759.90 g/mol
• Exact Mass: 759.39
• IUPAC Name: (4S)-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-hexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one
• SMILES: CCCCCC[C@]1(O)CN(c2ccc(N3CCN(c4ccc(OC[C@H]5OC[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C(=O)N1C(C)C
• InChI: InChI=1S/C41H51F2N7O5/c1-4-5-6-7-18-41(52)26-49(39(51)50(41)30(2)3)34-11-9-32(10-12-34)46-19-21-47(22-20-46)33-13-15-35(16-14-33)53-24-38-54-27-40(55-38,25-48-29-44-28-45-48)36-17-8-31(42)23-37(36)43/h8-17,23,28-30,38,52H,4-7,18-22,24-27H2,1-3H3/t38-,40+,41-/m0/s1
• InChIKey: WZGZGPRLCZEIAX-VHDQPUPYSA-N
• XLogP: 6.54
• TPSA: 108.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.90
LogP ≤ 5	6.54
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 (4S)-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-hexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one?

The IUPAC name of (4S)-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-hexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one (CID 165179362) is (4S)-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-hexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one.

What is the SMILES notation for (4S)-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-hexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one?

The canonical SMILES for (4S)-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-hexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one is CCCCCC[C@]1(O)CN(c2ccc(N3CCN(c4ccc(OC[C@H]5OC[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C(=O)N1C(C)C.

What is the InChIKey of (4S)-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-hexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one?

The InChIKey is WZGZGPRLCZEIAX-VHDQPUPYSA-N. The full InChI is InChI=1S/C41H51F2N7O5/c1-4-5-6-7-18-41(52)26-49(39(51)50(41)30(2)3)34-11-9-32(10-12-34)46-19-21-47(22-20-46)33-13-15-35(16-14-33)53-24-38-54-27-40(55-38,25-48-29-44-28-45-48)36-17-8-31(42)23-37(36)43/h8-17,23,28-30,38,52H,4-7,18-22,24-27H2,1-3H3/t38-,40+,41-/m0/s1.

What are the key properties of (4S)-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-hexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one?

(4S)-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-hexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one has a molecular weight of 759.90 g/mol, XLogP of 6.54, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-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-hexyl-4-hydroxy-3-propan-2-ylimidazolidin-2-one is sourced from PubChem (CID 165179362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).