4-[1-(benzylamino)propan-2-yl]-1-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one

C42H46F2N8O4 — CID 57166202

About 4-[1-(benzylamino)propan-2-yl]-1-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one

4-[1-(benzylamino)propan-2-yl]-1-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one (PubChem CID 57166202) has the molecular formula C42H46F2N8O4 and a molecular weight of 764.88 g/mol. Its IUPAC name is 4-[1-(benzylamino)propan-2-yl]-1-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 4-[1-(benzylamino)propan-2-yl]-1-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one
• PubChem CID: 57166202
• Molecular Formula: C42H46F2N8O4
• Molecular Weight: 764.88 g/mol
• Exact Mass: 764.36
• IUPAC Name: 4-[1-(benzylamino)propan-2-yl]-1-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one
• SMILES: CC(CNCc1ccccc1)C1CN(c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C(=O)N1
• InChI: InChI=1S/C42H46F2N8O4/c1-30(22-45-23-31-5-3-2-4-6-31)40-24-52(41(53)48-40)35-10-8-33(9-11-35)49-17-19-50(20-18-49)34-12-14-36(15-13-34)54-25-37-26-55-42(56-37,27-51-29-46-28-47-51)38-16-7-32(43)21-39(38)44/h2-16,21,28-30,37,40,45H,17-20,22-27H2,1H3,(H,48,53)/t30?,37-,40?,42-/m1/s1
• InChIKey: BHLFMHYWVNVZDP-AGNLNDBVSA-N
• XLogP: 5.55
• TPSA: 109.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.88
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzylamino)propan-2-yl]-1-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one?

The IUPAC name of 4-[1-(benzylamino)propan-2-yl]-1-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one (CID 57166202) is 4-[1-(benzylamino)propan-2-yl]-1-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one.

What is the SMILES notation for 4-[1-(benzylamino)propan-2-yl]-1-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one?

The canonical SMILES for 4-[1-(benzylamino)propan-2-yl]-1-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one is CC(CNCc1ccccc1)C1CN(c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cc2)C(=O)N1.

What is the InChIKey of 4-[1-(benzylamino)propan-2-yl]-1-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one?

The InChIKey is BHLFMHYWVNVZDP-AGNLNDBVSA-N. The full InChI is InChI=1S/C42H46F2N8O4/c1-30(22-45-23-31-5-3-2-4-6-31)40-24-52(41(53)48-40)35-10-8-33(9-11-35)49-17-19-50(20-18-49)34-12-14-36(15-13-34)54-25-37-26-55-42(56-37,27-51-29-46-28-47-51)38-16-7-32(43)21-39(38)44/h2-16,21,28-30,37,40,45H,17-20,22-27H2,1H3,(H,48,53)/t30?,37-,40?,42-/m1/s1.

What are the key properties of 4-[1-(benzylamino)propan-2-yl]-1-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one?

4-[1-(benzylamino)propan-2-yl]-1-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one has a molecular weight of 764.88 g/mol, XLogP of 5.55, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(benzylamino)propan-2-yl]-1-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]imidazolidin-2-one is sourced from PubChem (CID 57166202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).