methyl N-[2-[3-fluoro-2-[2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate

C34H43FN2O7 — CID 59457154

IUPACmethyl N-[2-[3-fluoro-2-[2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate
SMILESCOC(=O)NCCc1cccc(F)c1OCCO[C@H]1CNCC[C@@H]1c1ccc(OCCCOCc2ccccc2OC)cc1
InChIInChI=1S/C34H43FN2O7/c1-39-31-10-4-3-7-27(31)24-41-19-6-20-42-28-13-11-25(12-14-28)29-16-17-36-23-32(29)43-21-22-44-33-26(8-5-9-30(33)35)15-18-37-34(38)40-2/h3-5,7-14,29,32,36H,6,15-24H2,1-2H3,(H,37,38)/t29-,32+/m1/s1
InChIKeyXUWYWJOAARUFQN-PPTMTGTBSA-N
MW610.72 g/mol
LogP5.26
Rot. Bonds17

About methyl N-[2-[3-fluoro-2-[2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate

methyl N-[2-[3-fluoro-2-[2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate (PubChem CID 59457154) has the molecular formula C34H43FN2O7 and a molecular weight of 610.72 g/mol. Its IUPAC name is methyl N-[2-[3-fluoro-2-[2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[3-fluoro-2-[2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate
PubChem CID59457154
Molecular FormulaC34H43FN2O7
Molecular Weight610.72 g/mol
Exact Mass610.31
IUPAC Namemethyl N-[2-[3-fluoro-2-[2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate
SMILESCOC(=O)NCCc1cccc(F)c1OCCO[C@H]1CNCC[C@@H]1c1ccc(OCCCOCc2ccccc2OC)cc1
InChIInChI=1S/C34H43FN2O7/c1-39-31-10-4-3-7-27(31)24-41-19-6-20-42-28-13-11-25(12-14-28)29-16-17-36-23-32(29)43-21-22-44-33-26(8-5-9-30(33)35)15-18-37-34(38)40-2/h3-5,7-14,29,32,36H,6,15-24H2,1-2H3,(H,37,38)/t29-,32+/m1/s1
InChIKeyXUWYWJOAARUFQN-PPTMTGTBSA-N
XLogP5.26
TPSA96.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[2-[3-fluoro-2-[2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[3-fluoro-2-[2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate (CID 59457154) is methyl N-[2-[3-fluoro-2-[2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[3-fluoro-2-[2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[3-fluoro-2-[2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate is COC(=O)NCCc1cccc(F)c1OCCO[C@H]1CNCC[C@@H]1c1ccc(OCCCOCc2ccccc2OC)cc1.
What is the InChIKey of methyl N-[2-[3-fluoro-2-[2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate?
The InChIKey is XUWYWJOAARUFQN-PPTMTGTBSA-N. The full InChI is InChI=1S/C34H43FN2O7/c1-39-31-10-4-3-7-27(31)24-41-19-6-20-42-28-13-11-25(12-14-28)29-16-17-36-23-32(29)43-21-22-44-33-26(8-5-9-30(33)35)15-18-37-34(38)40-2/h3-5,7-14,29,32,36H,6,15-24H2,1-2H3,(H,37,38)/t29-,32+/m1/s1.
What are the key properties of methyl N-[2-[3-fluoro-2-[2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate?
methyl N-[2-[3-fluoro-2-[2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate has a molecular weight of 610.72 g/mol, XLogP of 5.26, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[3-fluoro-2-[2-[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate is sourced from PubChem (CID 59457154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).