methyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]pyridine-2-carboxylate

C29H34FN3O4 — CID 11272137

IUPACmethyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CNC2CNCCC2c2ccc(OCCCOCc3ccccc3F)cc2)n1
InChIInChI=1S/C29H34FN3O4/c1-35-29(34)27-9-4-7-23(33-27)18-32-28-19-31-15-14-25(28)21-10-12-24(13-11-21)37-17-5-16-36-20-22-6-2-3-8-26(22)30/h2-4,6-13,25,28,31-32H,5,14-20H2,1H3
InChIKeyRXAPUMOXBOEZEU-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.23
Rot. Bonds12

About methyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]pyridine-2-carboxylate

methyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]pyridine-2-carboxylate (PubChem CID 11272137) has the molecular formula C29H34FN3O4 and a molecular weight of 507.61 g/mol. Its IUPAC name is methyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]pyridine-2-carboxylate
PubChem CID11272137
Molecular FormulaC29H34FN3O4
Molecular Weight507.61 g/mol
Exact Mass507.25
IUPAC Namemethyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CNC2CNCCC2c2ccc(OCCCOCc3ccccc3F)cc2)n1
InChIInChI=1S/C29H34FN3O4/c1-35-29(34)27-9-4-7-23(33-27)18-32-28-19-31-15-14-25(28)21-10-12-24(13-11-21)37-17-5-16-36-20-22-6-2-3-8-26(22)30/h2-4,6-13,25,28,31-32H,5,14-20H2,1H3
InChIKeyRXAPUMOXBOEZEU-UHFFFAOYSA-N
XLogP4.23
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]pyridine-2-carboxylate (CID 11272137) is methyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CNC2CNCCC2c2ccc(OCCCOCc3ccccc3F)cc2)n1.
What is the InChIKey of methyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]pyridine-2-carboxylate?
The InChIKey is RXAPUMOXBOEZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4/c1-35-29(34)27-9-4-7-23(33-27)18-32-28-19-31-15-14-25(28)21-10-12-24(13-11-21)37-17-5-16-36-20-22-6-2-3-8-26(22)30/h2-4,6-13,25,28,31-32H,5,14-20H2,1H3.
What are the key properties of methyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]pyridine-2-carboxylate?
methyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]pyridine-2-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 11272137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).