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

C27H31Cl2N5O4 — CID 12854723

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

4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 12854723) has the molecular formula C27H31Cl2N5O4 and a molecular weight of 560.48 g/mol. Its IUPAC name is 4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-ethylpiperazine-1-carboxamide
• PubChem CID: 12854723
• Molecular Formula: C27H31Cl2N5O4
• Molecular Weight: 560.48 g/mol
• Exact Mass: 559.18
• IUPAC Name: 4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-ethylpiperazine-1-carboxamide
• SMILES: CCNC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
• InChI: InChI=1S/C27H31Cl2N5O4/c1-2-31-26(35)34-13-11-33(12-14-34)21-4-6-22(7-5-21)36-16-23-17-37-27(38-23,18-32-10-9-30-19-32)24-8-3-20(28)15-25(24)29/h3-10,15,19,23H,2,11-14,16-18H2,1H3,(H,31,35)/t23-,27+/m1/s1
• InChIKey: LPYDECPQFJVKGP-KCWPFWIISA-N
• XLogP: 4.39
• TPSA: 81.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	4.39
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-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-ethylpiperazine-1-carboxamide?

The IUPAC name of 4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-ethylpiperazine-1-carboxamide (CID 12854723) is 4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-ethylpiperazine-1-carboxamide.

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

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

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

The InChIKey is LPYDECPQFJVKGP-KCWPFWIISA-N. The full InChI is InChI=1S/C27H31Cl2N5O4/c1-2-31-26(35)34-13-11-33(12-14-34)21-4-6-22(7-5-21)36-16-23-17-37-27(38-23,18-32-10-9-30-19-32)24-8-3-20(28)15-25(24)29/h3-10,15,19,23H,2,11-14,16-18H2,1H3,(H,31,35)/t23-,27+/m1/s1.

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

4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 560.48 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 12854723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).