methyl 4-[[2-fluoro-3-[2-[2-fluoro-3-[(4-methoxycarbonylpiperazin-1-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]piperazine-1-carboxylate

C26H34F2N6O4 — CID 150289237

IUPACmethyl 4-[[2-fluoro-3-[2-[2-fluoro-3-[(4-methoxycarbonylpiperazin-1-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cccc(NNc3cccc(CN4CCN(C(=O)OC)CC4)c3F)c2F)CC1
InChIInChI=1S/C26H34F2N6O4/c1-37-25(35)33-13-9-31(10-14-33)17-19-5-3-7-21(23(19)27)29-30-22-8-4-6-20(24(22)28)18-32-11-15-34(16-12-32)26(36)38-2/h3-8,29-30H,9-18H2,1-2H3
InChIKeyGHFRJPPGUHXBMU-UHFFFAOYSA-N
MW532.59 g/mol
LogP3.17
Rot. Bonds7

About methyl 4-[[2-fluoro-3-[2-[2-fluoro-3-[(4-methoxycarbonylpiperazin-1-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]piperazine-1-carboxylate

methyl 4-[[2-fluoro-3-[2-[2-fluoro-3-[(4-methoxycarbonylpiperazin-1-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 150289237) has the molecular formula C26H34F2N6O4 and a molecular weight of 532.59 g/mol. Its IUPAC name is methyl 4-[[2-fluoro-3-[2-[2-fluoro-3-[(4-methoxycarbonylpiperazin-1-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-fluoro-3-[2-[2-fluoro-3-[(4-methoxycarbonylpiperazin-1-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID150289237
Molecular FormulaC26H34F2N6O4
Molecular Weight532.59 g/mol
Exact Mass532.26
IUPAC Namemethyl 4-[[2-fluoro-3-[2-[2-fluoro-3-[(4-methoxycarbonylpiperazin-1-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cccc(NNc3cccc(CN4CCN(C(=O)OC)CC4)c3F)c2F)CC1
InChIInChI=1S/C26H34F2N6O4/c1-37-25(35)33-13-9-31(10-14-33)17-19-5-3-7-21(23(19)27)29-30-22-8-4-6-20(24(22)28)18-32-11-15-34(16-12-32)26(36)38-2/h3-8,29-30H,9-18H2,1-2H3
InChIKeyGHFRJPPGUHXBMU-UHFFFAOYSA-N
XLogP3.17
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-fluoro-3-[2-[2-fluoro-3-[(4-methoxycarbonylpiperazin-1-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[2-fluoro-3-[2-[2-fluoro-3-[(4-methoxycarbonylpiperazin-1-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]piperazine-1-carboxylate (CID 150289237) is methyl 4-[[2-fluoro-3-[2-[2-fluoro-3-[(4-methoxycarbonylpiperazin-1-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-fluoro-3-[2-[2-fluoro-3-[(4-methoxycarbonylpiperazin-1-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[2-fluoro-3-[2-[2-fluoro-3-[(4-methoxycarbonylpiperazin-1-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2cccc(NNc3cccc(CN4CCN(C(=O)OC)CC4)c3F)c2F)CC1.
What is the InChIKey of methyl 4-[[2-fluoro-3-[2-[2-fluoro-3-[(4-methoxycarbonylpiperazin-1-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is GHFRJPPGUHXBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N6O4/c1-37-25(35)33-13-9-31(10-14-33)17-19-5-3-7-21(23(19)27)29-30-22-8-4-6-20(24(22)28)18-32-11-15-34(16-12-32)26(36)38-2/h3-8,29-30H,9-18H2,1-2H3.
What are the key properties of methyl 4-[[2-fluoro-3-[2-[2-fluoro-3-[(4-methoxycarbonylpiperazin-1-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]piperazine-1-carboxylate?
methyl 4-[[2-fluoro-3-[2-[2-fluoro-3-[(4-methoxycarbonylpiperazin-1-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 532.59 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-fluoro-3-[2-[2-fluoro-3-[(4-methoxycarbonylpiperazin-1-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 150289237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).