1-[4-[4-[4-[[(4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-3-(1-phenylethylamino)butan-2-yl]urea

C42H48F2N8O4 — CID 70098555

About 1-[4-[4-[4-[[(4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-3-(1-phenylethylamino)butan-2-yl]urea

1-[4-[4-[4-[[(4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-3-(1-phenylethylamino)butan-2-yl]urea (PubChem CID 70098555) has the molecular formula C42H48F2N8O4 and a molecular weight of 766.89 g/mol. Its IUPAC name is 1-[4-[4-[4-[[(4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-3-(1-phenylethylamino)butan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[[(4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-3-(1-phenylethylamino)butan-2-yl]urea
• PubChem CID: 70098555
• Molecular Formula: C42H48F2N8O4
• Molecular Weight: 766.89 g/mol
• Exact Mass: 766.38
• IUPAC Name: 1-[4-[4-[4-[[(4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-3-(1-phenylethylamino)butan-2-yl]urea
• SMILES: CC(N[C@@H](C)[C@H](C)NC(=O)Nc1ccc(N2CCN(c3ccc(OC[C@@H]4COC(Cn5cncn5)(c5ccc(F)cc5F)O4)cc3)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C42H48F2N8O4/c1-29(47-31(3)32-7-5-4-6-8-32)30(2)48-41(53)49-34-10-12-35(13-11-34)50-19-21-51(22-20-50)36-14-16-37(17-15-36)54-24-38-25-55-42(56-38,26-52-28-45-27-46-52)39-18-9-33(43)23-40(39)44/h4-18,23,27-31,38,47H,19-22,24-26H2,1-3H3,(H2,48,49,53)/t29-,30-,31?,38+,42?/m0/s1
• InChIKey: MNUBGKYAJHOBJV-MEBDNKTNSA-N
• XLogP: 6.48
• TPSA: 118.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.89
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
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 1-[4-[4-[4-[[(4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-3-(1-phenylethylamino)butan-2-yl]urea?

The IUPAC name of 1-[4-[4-[4-[[(4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-3-(1-phenylethylamino)butan-2-yl]urea (CID 70098555) is 1-[4-[4-[4-[[(4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-3-(1-phenylethylamino)butan-2-yl]urea.

What is the SMILES notation for 1-[4-[4-[4-[[(4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-3-(1-phenylethylamino)butan-2-yl]urea?

The canonical SMILES for 1-[4-[4-[4-[[(4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-3-(1-phenylethylamino)butan-2-yl]urea is CC(N[C@@H](C)[C@H](C)NC(=O)Nc1ccc(N2CCN(c3ccc(OC[C@@H]4COC(Cn5cncn5)(c5ccc(F)cc5F)O4)cc3)CC2)cc1)c1ccccc1.

What is the InChIKey of 1-[4-[4-[4-[[(4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-3-(1-phenylethylamino)butan-2-yl]urea?

The InChIKey is MNUBGKYAJHOBJV-MEBDNKTNSA-N. The full InChI is InChI=1S/C42H48F2N8O4/c1-29(47-31(3)32-7-5-4-6-8-32)30(2)48-41(53)49-34-10-12-35(13-11-34)50-19-21-51(22-20-50)36-14-16-37(17-15-36)54-24-38-25-55-42(56-38,26-52-28-45-27-46-52)39-18-9-33(43)23-40(39)44/h4-18,23,27-31,38,47H,19-22,24-26H2,1-3H3,(H2,48,49,53)/t29-,30-,31?,38+,42?/m0/s1.

What are the key properties of 1-[4-[4-[4-[[(4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-3-(1-phenylethylamino)butan-2-yl]urea?

1-[4-[4-[4-[[(4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-3-(1-phenylethylamino)butan-2-yl]urea has a molecular weight of 766.89 g/mol, XLogP of 6.48, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[[(4R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-[(2S,3S)-3-(1-phenylethylamino)butan-2-yl]urea is sourced from PubChem (CID 70098555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).