1-[4-[4-[4-[[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-(1-iodo-3-oxobutan-2-yl)imidazolidin-2-one

C36H39FIN7O5 — CID 70437946

IUPAC1-[4-[4-[4-[[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-(1-iodo-3-oxobutan-2-yl)imidazolidin-2-one
SMILESCC(=O)C(CI)N1CCN(c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6)O5)cc4)CC3)cc2)C1=O
InChIInChI=1S/C36H39FIN7O5/c1-26(46)34(20-38)45-19-18-44(35(45)47)31-8-6-29(7-9-31)41-14-16-42(17-15-41)30-10-12-32(13-11-30)48-21-33-22-49-36(50-33,23-43-25-39-24-40-43)27-2-4-28(37)5-3-27/h2-13,24-25,33-34H,14-23H2,1H3
InChIKeyRDQYWZJEGVPAKG-UHFFFAOYSA-N
MW795.65 g/mol
LogP4.73
Rot. Bonds12

About 1-[4-[4-[4-[[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-(1-iodo-3-oxobutan-2-yl)imidazolidin-2-one

1-[4-[4-[4-[[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-(1-iodo-3-oxobutan-2-yl)imidazolidin-2-one (PubChem CID 70437946) has the molecular formula C36H39FIN7O5 and a molecular weight of 795.65 g/mol. Its IUPAC name is 1-[4-[4-[4-[[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-(1-iodo-3-oxobutan-2-yl)imidazolidin-2-one.

Molecular Properties

Compound Name1-[4-[4-[4-[[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-(1-iodo-3-oxobutan-2-yl)imidazolidin-2-one
PubChem CID70437946
Molecular FormulaC36H39FIN7O5
Molecular Weight795.65 g/mol
Exact Mass795.20
IUPAC Name1-[4-[4-[4-[[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-(1-iodo-3-oxobutan-2-yl)imidazolidin-2-one
SMILESCC(=O)C(CI)N1CCN(c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6)O5)cc4)CC3)cc2)C1=O
InChIInChI=1S/C36H39FIN7O5/c1-26(46)34(20-38)45-19-18-44(35(45)47)31-8-6-29(7-9-31)41-14-16-42(17-15-41)30-10-12-32(13-11-30)48-21-33-22-49-36(50-33,23-43-25-39-24-40-43)27-2-4-28(37)5-3-27/h2-13,24-25,33-34H,14-23H2,1H3
InChIKeyRDQYWZJEGVPAKG-UHFFFAOYSA-N
XLogP4.73
TPSA105.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500795.65
LogP ≤ 54.73
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[4-[4-[4-[[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-(1-iodo-3-oxobutan-2-yl)imidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-(1-iodo-3-oxobutan-2-yl)imidazolidin-2-one?
The IUPAC name of 1-[4-[4-[4-[[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-(1-iodo-3-oxobutan-2-yl)imidazolidin-2-one (CID 70437946) is 1-[4-[4-[4-[[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-(1-iodo-3-oxobutan-2-yl)imidazolidin-2-one.
What is the SMILES notation for 1-[4-[4-[4-[[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-(1-iodo-3-oxobutan-2-yl)imidazolidin-2-one?
The canonical SMILES for 1-[4-[4-[4-[[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-(1-iodo-3-oxobutan-2-yl)imidazolidin-2-one is CC(=O)C(CI)N1CCN(c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6)O5)cc4)CC3)cc2)C1=O.
What is the InChIKey of 1-[4-[4-[4-[[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-(1-iodo-3-oxobutan-2-yl)imidazolidin-2-one?
The InChIKey is RDQYWZJEGVPAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FIN7O5/c1-26(46)34(20-38)45-19-18-44(35(45)47)31-8-6-29(7-9-31)41-14-16-42(17-15-41)30-10-12-32(13-11-30)48-21-33-22-49-36(50-33,23-43-25-39-24-40-43)27-2-4-28(37)5-3-27/h2-13,24-25,33-34H,14-23H2,1H3.
What are the key properties of 1-[4-[4-[4-[[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-(1-iodo-3-oxobutan-2-yl)imidazolidin-2-one?
1-[4-[4-[4-[[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-(1-iodo-3-oxobutan-2-yl)imidazolidin-2-one has a molecular weight of 795.65 g/mol, XLogP of 4.73, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-(1-iodo-3-oxobutan-2-yl)imidazolidin-2-one is sourced from PubChem (CID 70437946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).