N-[4-fluoro-2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]-4-methoxy-N-methylbutanamide

C35H45FN2O6 — CID 59457414

IUPACN-[4-fluoro-2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]-4-methoxy-N-methylbutanamide
SMILESCOCCCC(=O)N(C)c1ccc(F)cc1CO[C@H]1CNCC[C@@H]1c1ccc(OCCCOCc2ccccc2OC)cc1
InChIInChI=1S/C35H45FN2O6/c1-38(35(39)10-6-19-40-2)32-16-13-29(36)22-28(32)25-44-34-23-37-18-17-31(34)26-11-14-30(15-12-26)43-21-7-20-42-24-27-8-4-5-9-33(27)41-3/h4-5,8-9,11-16,22,31,34,37H,6-7,10,17-21,23-25H2,1-3H3/t31-,34+/m1/s1
InChIKeyPFJPUFSFBOHUBC-FJQKOURKSA-N
MW608.75 g/mol
LogP5.87
Rot. Bonds17

About N-[4-fluoro-2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]-4-methoxy-N-methylbutanamide

N-[4-fluoro-2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]-4-methoxy-N-methylbutanamide (PubChem CID 59457414) has the molecular formula C35H45FN2O6 and a molecular weight of 608.75 g/mol. Its IUPAC name is N-[4-fluoro-2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]-4-methoxy-N-methylbutanamide.

Molecular Properties

Compound NameN-[4-fluoro-2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]-4-methoxy-N-methylbutanamide
PubChem CID59457414
Molecular FormulaC35H45FN2O6
Molecular Weight608.75 g/mol
Exact Mass608.33
IUPAC NameN-[4-fluoro-2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]-4-methoxy-N-methylbutanamide
SMILESCOCCCC(=O)N(C)c1ccc(F)cc1CO[C@H]1CNCC[C@@H]1c1ccc(OCCCOCc2ccccc2OC)cc1
InChIInChI=1S/C35H45FN2O6/c1-38(35(39)10-6-19-40-2)32-16-13-29(36)22-28(32)25-44-34-23-37-18-17-31(34)26-11-14-30(15-12-26)43-21-7-20-42-24-27-8-4-5-9-33(27)41-3/h4-5,8-9,11-16,22,31,34,37H,6-7,10,17-21,23-25H2,1-3H3/t31-,34+/m1/s1
InChIKeyPFJPUFSFBOHUBC-FJQKOURKSA-N
XLogP5.87
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 55.87
H-Bond Donors ≤ 51
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 N-[4-fluoro-2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]-4-methoxy-N-methylbutanamide?
The IUPAC name of N-[4-fluoro-2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]-4-methoxy-N-methylbutanamide (CID 59457414) is N-[4-fluoro-2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]-4-methoxy-N-methylbutanamide.
What is the SMILES notation for N-[4-fluoro-2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]-4-methoxy-N-methylbutanamide?
The canonical SMILES for N-[4-fluoro-2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]-4-methoxy-N-methylbutanamide is COCCCC(=O)N(C)c1ccc(F)cc1CO[C@H]1CNCC[C@@H]1c1ccc(OCCCOCc2ccccc2OC)cc1.
What is the InChIKey of N-[4-fluoro-2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]-4-methoxy-N-methylbutanamide?
The InChIKey is PFJPUFSFBOHUBC-FJQKOURKSA-N. The full InChI is InChI=1S/C35H45FN2O6/c1-38(35(39)10-6-19-40-2)32-16-13-29(36)22-28(32)25-44-34-23-37-18-17-31(34)26-11-14-30(15-12-26)43-21-7-20-42-24-27-8-4-5-9-33(27)41-3/h4-5,8-9,11-16,22,31,34,37H,6-7,10,17-21,23-25H2,1-3H3/t31-,34+/m1/s1.
What are the key properties of N-[4-fluoro-2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]-4-methoxy-N-methylbutanamide?
N-[4-fluoro-2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]-4-methoxy-N-methylbutanamide has a molecular weight of 608.75 g/mol, XLogP of 5.87, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-[[(3R,4R)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]phenyl]-4-methoxy-N-methylbutanamide is sourced from PubChem (CID 59457414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).