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

C26H29Cl2N5O4 — CID 54025055

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

4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-methylpiperazine-1-carboxamide (PubChem CID 54025055) has the molecular formula C26H29Cl2N5O4 and a molecular weight of 546.46 g/mol. Its IUPAC name is 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-methylpiperazine-1-carboxamide
• PubChem CID: 54025055
• Molecular Formula: C26H29Cl2N5O4
• Molecular Weight: 546.46 g/mol
• Exact Mass: 545.16
• IUPAC Name: 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-methylpiperazine-1-carboxamide
• SMILES: CNC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
• InChI: InChI=1S/C26H29Cl2N5O4/c1-29-25(34)33-12-10-32(11-13-33)20-3-5-21(6-4-20)35-15-22-16-36-26(37-22,17-31-9-8-30-18-31)23-7-2-19(27)14-24(23)28/h2-9,14,18,22H,10-13,15-17H2,1H3,(H,29,34)/t22-,26-/m1/s1
• InChIKey: LBPPVGPUWCJPIJ-ATIYNZHBSA-N
• XLogP: 4.00
• TPSA: 81.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.46
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-methylpiperazine-1-carboxamide?

The IUPAC name of 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-methylpiperazine-1-carboxamide (CID 54025055) is 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-methylpiperazine-1-carboxamide.

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

The canonical SMILES for 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-methylpiperazine-1-carboxamide is CNC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1.

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

The InChIKey is LBPPVGPUWCJPIJ-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H29Cl2N5O4/c1-29-25(34)33-12-10-32(11-13-33)20-3-5-21(6-4-20)35-15-22-16-36-26(37-22,17-31-9-8-30-18-31)23-7-2-19(27)14-24(23)28/h2-9,14,18,22H,10-13,15-17H2,1H3,(H,29,34)/t22-,26-/m1/s1.

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

4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-methylpiperazine-1-carboxamide has a molecular weight of 546.46 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 54025055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).