1-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethylimidazolidine-2,4,5-trione

C35H34Cl2N6O6 — CID 54519717

IUPAC1-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethylimidazolidine-2,4,5-trione
SMILESCCN1C(=O)C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6ccnc6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)C1=O
InChIInChI=1S/C35H34Cl2N6O6/c1-2-42-32(44)33(45)43(34(42)46)27-6-4-25(5-7-27)40-15-17-41(18-16-40)26-8-10-28(11-9-26)47-20-29-21-48-35(49-29,22-39-14-13-38-23-39)30-12-3-24(36)19-31(30)37/h3-14,19,23,29H,2,15-18,20-22H2,1H3/t29-,35-/m1/s1
InChIKeyYOXNPJJHFWZJNB-BVGRYSDNSA-N
MW705.60 g/mol
LogP5.18
Rot. Bonds10

About 1-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethylimidazolidine-2,4,5-trione

1-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethylimidazolidine-2,4,5-trione (PubChem CID 54519717) has the molecular formula C35H34Cl2N6O6 and a molecular weight of 705.60 g/mol. Its IUPAC name is 1-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethylimidazolidine-2,4,5-trione
PubChem CID54519717
Molecular FormulaC35H34Cl2N6O6
Molecular Weight705.60 g/mol
Exact Mass704.19
IUPAC Name1-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethylimidazolidine-2,4,5-trione
SMILESCCN1C(=O)C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6ccnc6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)C1=O
InChIInChI=1S/C35H34Cl2N6O6/c1-2-42-32(44)33(45)43(34(42)46)27-6-4-25(5-7-27)40-15-17-41(18-16-40)26-8-10-28(11-9-26)47-20-29-21-48-35(49-29,22-39-14-13-38-23-39)30-12-3-24(36)19-31(30)37/h3-14,19,23,29H,2,15-18,20-22H2,1H3/t29-,35-/m1/s1
InChIKeyYOXNPJJHFWZJNB-BVGRYSDNSA-N
XLogP5.18
TPSA109.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.60
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 1-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethylimidazolidine-2,4,5-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethylimidazolidine-2,4,5-trione (CID 54519717) is 1-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethylimidazolidine-2,4,5-trione is CCN1C(=O)C(=O)N(c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6ccnc6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)C1=O.
What is the InChIKey of 1-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethylimidazolidine-2,4,5-trione?
The InChIKey is YOXNPJJHFWZJNB-BVGRYSDNSA-N. The full InChI is InChI=1S/C35H34Cl2N6O6/c1-2-42-32(44)33(45)43(34(42)46)27-6-4-25(5-7-27)40-15-17-41(18-16-40)26-8-10-28(11-9-26)47-20-29-21-48-35(49-29,22-39-14-13-38-23-39)30-12-3-24(36)19-31(30)37/h3-14,19,23,29H,2,15-18,20-22H2,1H3/t29-,35-/m1/s1.
What are the key properties of 1-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethylimidazolidine-2,4,5-trione?
1-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethylimidazolidine-2,4,5-trione has a molecular weight of 705.60 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-ethylimidazolidine-2,4,5-trione is sourced from PubChem (CID 54519717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).