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-[(2-nitro-3-pyridinyl)methyl]-3-propan-2-ylimidazolidin-2-one

C41H43F2N9O6 — CID 140561005

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-[(2-nitro-3-pyridinyl)methyl]-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-[(2-nitro-3-pyridinyl)methyl]-3-propan-2-ylimidazolidin-2-one (PubChem CID 140561005) has the molecular formula C41H43F2N9O6 and a molecular weight of 795.85 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-[(2-nitro-3-pyridinyl)methyl]-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-[(2-nitro-3-pyridinyl)methyl]-3-propan-2-ylimidazolidin-2-one
• PubChem CID: 140561005
• Molecular Formula: C41H43F2N9O6
• Molecular Weight: 795.85 g/mol
• Exact Mass: 795.33
• 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-[(2-nitro-3-pyridinyl)methyl]-3-propan-2-ylimidazolidin-2-one
• SMILES: CC(C)N1C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@H]5OC[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)CC1Cc1cccnc1[N+](=O)[O-]
• InChI: InChI=1S/C41H43F2N9O6/c1-28(2)51-34(20-29-4-3-15-45-39(29)52(54)55)22-50(40(51)53)33-8-6-31(7-9-33)47-16-18-48(19-17-47)32-10-12-35(13-11-32)56-23-38-57-25-41(58-38,24-49-27-44-26-46-49)36-14-5-30(42)21-37(36)43/h3-15,21,26-28,34,38H,16-20,22-25H2,1-2H3/t34?,38-,41+/m0/s1
• InChIKey: QIYBPINCVRHXKG-OAHQSHSGSA-N
• XLogP: 5.80
• TPSA: 144.46 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.85
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(2-nitro-3-pyridinyl)methyl]-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-[(2-nitro-3-pyridinyl)methyl]-3-propan-2-ylimidazolidin-2-one (CID 140561005) 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-[(2-nitro-3-pyridinyl)methyl]-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-[(2-nitro-3-pyridinyl)methyl]-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-[(2-nitro-3-pyridinyl)methyl]-3-propan-2-ylimidazolidin-2-one is CC(C)N1C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@H]5OC[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)CC1Cc1cccnc1[N+](=O)[O-].

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-[(2-nitro-3-pyridinyl)methyl]-3-propan-2-ylimidazolidin-2-one?

The InChIKey is QIYBPINCVRHXKG-OAHQSHSGSA-N. The full InChI is InChI=1S/C41H43F2N9O6/c1-28(2)51-34(20-29-4-3-15-45-39(29)52(54)55)22-50(40(51)53)33-8-6-31(7-9-33)47-16-18-48(19-17-47)32-10-12-35(13-11-32)56-23-38-57-25-41(58-38,24-49-27-44-26-46-49)36-14-5-30(42)21-37(36)43/h3-15,21,26-28,34,38H,16-20,22-25H2,1-2H3/t34?,38-,41+/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-[(2-nitro-3-pyridinyl)methyl]-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-[(2-nitro-3-pyridinyl)methyl]-3-propan-2-ylimidazolidin-2-one has a molecular weight of 795.85 g/mol, XLogP of 5.80, 13 rotatable bonds, 0 hydrogen bond donors, and 12 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-[(2-nitro-3-pyridinyl)methyl]-3-propan-2-ylimidazolidin-2-one is sourced from PubChem (CID 140561005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).