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

C25H26FN3O2 — CID 54673303

IUPACmethyl 6-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C25H26FN3O2/c1-31-25(30)21-9-12-23(27-17-21)18-28-13-15-29(16-14-28)24(19-5-3-2-4-6-19)20-7-10-22(26)11-8-20/h2-12,17,24H,13-16,18H2,1H3
InChIKeyTZJYRWXZQMSRHF-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.91
Rot. Bonds6

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

methyl 6-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-3-carboxylate (PubChem CID 54673303) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is methyl 6-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-3-carboxylate
PubChem CID54673303
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Namemethyl 6-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C25H26FN3O2/c1-31-25(30)21-9-12-23(27-17-21)18-28-13-15-29(16-14-28)24(19-5-3-2-4-6-19)20-7-10-22(26)11-8-20/h2-12,17,24H,13-16,18H2,1H3
InChIKeyTZJYRWXZQMSRHF-UHFFFAOYSA-N
XLogP3.91
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-3-carboxylate (CID 54673303) is methyl 6-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(F)cc3)CC2)nc1.
What is the InChIKey of methyl 6-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-3-carboxylate?
The InChIKey is TZJYRWXZQMSRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-31-25(30)21-9-12-23(27-17-21)18-28-13-15-29(16-14-28)24(19-5-3-2-4-6-19)20-7-10-22(26)11-8-20/h2-12,17,24H,13-16,18H2,1H3.
What are the key properties of methyl 6-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-3-carboxylate?
methyl 6-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-3-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 54673303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).