methyl 6-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxylate

C25H25F2N3O2 — CID 89474488

IUPACmethyl 6-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C25H25F2N3O2/c1-32-25(31)20-6-11-23(28-16-20)17-29-12-14-30(15-13-29)24(18-2-7-21(26)8-3-18)19-4-9-22(27)10-5-19/h2-11,16,24H,12-15,17H2,1H3
InChIKeyZYKKXAYEANBZCS-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.05
Rot. Bonds6

About methyl 6-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxylate

methyl 6-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxylate (PubChem CID 89474488) has the molecular formula C25H25F2N3O2 and a molecular weight of 437.49 g/mol. Its IUPAC name is methyl 6-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxylate
PubChem CID89474488
Molecular FormulaC25H25F2N3O2
Molecular Weight437.49 g/mol
Exact Mass437.19
IUPAC Namemethyl 6-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C25H25F2N3O2/c1-32-25(31)20-6-11-23(28-16-20)17-29-12-14-30(15-13-29)24(18-2-7-21(26)8-3-18)19-4-9-22(27)10-5-19/h2-11,16,24H,12-15,17H2,1H3
InChIKeyZYKKXAYEANBZCS-UHFFFAOYSA-N
XLogP4.05
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxylate (CID 89474488) is methyl 6-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc1.
What is the InChIKey of methyl 6-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxylate?
The InChIKey is ZYKKXAYEANBZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O2/c1-32-25(31)20-6-11-23(28-16-20)17-29-12-14-30(15-13-29)24(18-2-7-21(26)8-3-18)19-4-9-22(27)10-5-19/h2-11,16,24H,12-15,17H2,1H3.
What are the key properties of methyl 6-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxylate?
methyl 6-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 89474488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).