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

C32H39FN2O6 — CID 59457172

IUPACmethyl N-[2-[2-[2-[(3R,4R)-4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate
SMILESCOC(=O)NCCc1ccccc1OCCO[C@H]1CNCC[C@@H]1c1ccc(OCCCOc2ccccc2F)cc1
InChIInChI=1S/C32H39FN2O6/c1-37-32(36)35-18-15-25-7-2-4-9-29(25)40-21-22-41-31-23-34-17-16-27(31)24-11-13-26(14-12-24)38-19-6-20-39-30-10-5-3-8-28(30)33/h2-5,7-14,27,31,34H,6,15-23H2,1H3,(H,35,36)/t27-,31+/m1/s1
InChIKeyXQQGCXDLMFUEBP-JOMNFKBKSA-N
MW566.67 g/mol
LogP5.11
Rot. Bonds15

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

methyl N-[2-[2-[2-[(3R,4R)-4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate (PubChem CID 59457172) has the molecular formula C32H39FN2O6 and a molecular weight of 566.67 g/mol. Its IUPAC name is methyl N-[2-[2-[2-[(3R,4R)-4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[2-[(3R,4R)-4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate
PubChem CID59457172
Molecular FormulaC32H39FN2O6
Molecular Weight566.67 g/mol
Exact Mass566.28
IUPAC Namemethyl N-[2-[2-[2-[(3R,4R)-4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate
SMILESCOC(=O)NCCc1ccccc1OCCO[C@H]1CNCC[C@@H]1c1ccc(OCCCOc2ccccc2F)cc1
InChIInChI=1S/C32H39FN2O6/c1-37-32(36)35-18-15-25-7-2-4-9-29(25)40-21-22-41-31-23-34-17-16-27(31)24-11-13-26(14-12-24)38-19-6-20-39-30-10-5-3-8-28(30)33/h2-5,7-14,27,31,34H,6,15-23H2,1H3,(H,35,36)/t27-,31+/m1/s1
InChIKeyXQQGCXDLMFUEBP-JOMNFKBKSA-N
XLogP5.11
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 55.11
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 N-[2-[2-[2-[(3R,4R)-4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[2-[2-[(3R,4R)-4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate (CID 59457172) is methyl N-[2-[2-[2-[(3R,4R)-4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[2-[(3R,4R)-4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[2-[(3R,4R)-4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate is COC(=O)NCCc1ccccc1OCCO[C@H]1CNCC[C@@H]1c1ccc(OCCCOc2ccccc2F)cc1.
What is the InChIKey of methyl N-[2-[2-[2-[(3R,4R)-4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate?
The InChIKey is XQQGCXDLMFUEBP-JOMNFKBKSA-N. The full InChI is InChI=1S/C32H39FN2O6/c1-37-32(36)35-18-15-25-7-2-4-9-29(25)40-21-22-41-31-23-34-17-16-27(31)24-11-13-26(14-12-24)38-19-6-20-39-30-10-5-3-8-28(30)33/h2-5,7-14,27,31,34H,6,15-23H2,1H3,(H,35,36)/t27-,31+/m1/s1.
What are the key properties of methyl N-[2-[2-[2-[(3R,4R)-4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate?
methyl N-[2-[2-[2-[(3R,4R)-4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate has a molecular weight of 566.67 g/mol, XLogP of 5.11, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[2-[(3R,4R)-4-[4-[3-(2-fluorophenoxy)propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]carbamate is sourced from PubChem (CID 59457172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).