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

C34H37FN2O4 — CID 11215056

IUPACmethyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(CNC3CNCCC3c3ccc(OCCCOCc4ccccc4F)cc3)ccc2c1
InChIInChI=1S/C34H37FN2O4/c1-39-34(38)28-10-9-26-19-24(7-8-27(26)20-28)21-37-33-22-36-16-15-31(33)25-11-13-30(14-12-25)41-18-4-17-40-23-29-5-2-3-6-32(29)35/h2-3,5-14,19-20,31,33,36-37H,4,15-18,21-23H2,1H3
InChIKeyNNXQSFQHMPTVBM-UHFFFAOYSA-N
MW556.68 g/mol
LogP5.99
Rot. Bonds12

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

methyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-2-carboxylate (PubChem CID 11215056) has the molecular formula C34H37FN2O4 and a molecular weight of 556.68 g/mol. Its IUPAC name is methyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-2-carboxylate
PubChem CID11215056
Molecular FormulaC34H37FN2O4
Molecular Weight556.68 g/mol
Exact Mass556.27
IUPAC Namemethyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(CNC3CNCCC3c3ccc(OCCCOCc4ccccc4F)cc3)ccc2c1
InChIInChI=1S/C34H37FN2O4/c1-39-34(38)28-10-9-26-19-24(7-8-27(26)20-28)21-37-33-22-36-16-15-31(33)25-11-13-30(14-12-25)41-18-4-17-40-23-29-5-2-3-6-32(29)35/h2-3,5-14,19-20,31,33,36-37H,4,15-18,21-23H2,1H3
InChIKeyNNXQSFQHMPTVBM-UHFFFAOYSA-N
XLogP5.99
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]naphthalene-2-carboxylate?
The IUPAC name of methyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-2-carboxylate (CID 11215056) is methyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-2-carboxylate is COC(=O)c1ccc2cc(CNC3CNCCC3c3ccc(OCCCOCc4ccccc4F)cc3)ccc2c1.
What is the InChIKey of methyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-2-carboxylate?
The InChIKey is NNXQSFQHMPTVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN2O4/c1-39-34(38)28-10-9-26-19-24(7-8-27(26)20-28)21-37-33-22-36-16-15-31(33)25-11-13-30(14-12-25)41-18-4-17-40-23-29-5-2-3-6-32(29)35/h2-3,5-14,19-20,31,33,36-37H,4,15-18,21-23H2,1H3.
What are the key properties of methyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-2-carboxylate?
methyl 6-[[[4-[4-[3-[(2-fluorophenyl)methoxy]propoxy]phenyl]piperidin-3-yl]amino]methyl]naphthalene-2-carboxylate has a molecular weight of 556.68 g/mol, XLogP of 5.99, 12 rotatable bonds, 2 hydrogen bond donors, and 6 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]naphthalene-2-carboxylate is sourced from PubChem (CID 11215056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).