phenyl N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate

C37H35Cl2N5O5 — CID 54436143

About phenyl N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate

phenyl N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate (PubChem CID 54436143) has the molecular formula C37H35Cl2N5O5 and a molecular weight of 700.62 g/mol. Its IUPAC name is phenyl N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate
• PubChem CID: 54436143
• Molecular Formula: C37H35Cl2N5O5
• Molecular Weight: 700.62 g/mol
• Exact Mass: 699.20
• IUPAC Name: phenyl N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate
• SMILES: O=C(Nc1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5ccnc5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1)Oc1ccccc1
• InChI: InChI=1S/C37H35Cl2N5O5/c38-27-6-15-34(35(39)22-27)37(25-42-17-16-40-26-42)47-24-33(49-37)23-46-31-13-11-30(12-14-31)44-20-18-43(19-21-44)29-9-7-28(8-10-29)41-36(45)48-32-4-2-1-3-5-32/h1-17,22,26,33H,18-21,23-25H2,(H,41,45)/t33-,37-/m1/s1
• InChIKey: WKVTVCYKVSJGCT-PZSMLTKBSA-N
• XLogP: 7.47
• TPSA: 90.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.62
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 phenyl N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate?

The IUPAC name of phenyl N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate (CID 54436143) is phenyl N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate.

What is the SMILES notation for phenyl N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate?

The canonical SMILES for phenyl N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate is O=C(Nc1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5ccnc5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1)Oc1ccccc1.

What is the InChIKey of phenyl N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate?

The InChIKey is WKVTVCYKVSJGCT-PZSMLTKBSA-N. The full InChI is InChI=1S/C37H35Cl2N5O5/c38-27-6-15-34(35(39)22-27)37(25-42-17-16-40-26-42)47-24-33(49-37)23-46-31-13-11-30(12-14-31)44-20-18-43(19-21-44)29-9-7-28(8-10-29)41-36(45)48-32-4-2-1-3-5-32/h1-17,22,26,33H,18-21,23-25H2,(H,41,45)/t33-,37-/m1/s1.

What are the key properties of phenyl N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate?

phenyl N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate has a molecular weight of 700.62 g/mol, XLogP of 7.47, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate is sourced from PubChem (CID 54436143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).