N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-[(3S)-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide

C33H40FN3O4 — CID 58793849

IUPACN-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-[(3S)-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(F)cc1OCCO[C@H]1CNCC[C@@H]1c1ccc(O[C@H]2CCN(c3ccccc3)C2)cc1
InChIInChI=1S/C33H40FN3O4/c1-24(38)36-17-13-26-7-10-27(34)21-32(26)39-19-20-40-33-22-35-16-14-31(33)25-8-11-29(12-9-25)41-30-15-18-37(23-30)28-5-3-2-4-6-28/h2-12,21,30-31,33,35H,13-20,22-23H2,1H3,(H,36,38)/t30-,31+,33-/m0/s1
InChIKeyGNFRCORWFIDSHU-PZWMIYICSA-N
MW561.70 g/mol
LogP4.70
Rot. Bonds12

About N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-[(3S)-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide

N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-[(3S)-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide (PubChem CID 58793849) has the molecular formula C33H40FN3O4 and a molecular weight of 561.70 g/mol. Its IUPAC name is N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-[(3S)-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-[(3S)-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide
PubChem CID58793849
Molecular FormulaC33H40FN3O4
Molecular Weight561.70 g/mol
Exact Mass561.30
IUPAC NameN-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-[(3S)-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(F)cc1OCCO[C@H]1CNCC[C@@H]1c1ccc(O[C@H]2CCN(c3ccccc3)C2)cc1
InChIInChI=1S/C33H40FN3O4/c1-24(38)36-17-13-26-7-10-27(34)21-32(26)39-19-20-40-33-22-35-16-14-31(33)25-8-11-29(12-9-25)41-30-15-18-37(23-30)28-5-3-2-4-6-28/h2-12,21,30-31,33,35H,13-20,22-23H2,1H3,(H,36,38)/t30-,31+,33-/m0/s1
InChIKeyGNFRCORWFIDSHU-PZWMIYICSA-N
XLogP4.70
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.70
LogP ≤ 54.70
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 N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-[(3S)-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-[(3S)-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide (CID 58793849) is N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-[(3S)-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-[(3S)-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-[(3S)-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide is CC(=O)NCCc1ccc(F)cc1OCCO[C@H]1CNCC[C@@H]1c1ccc(O[C@H]2CCN(c3ccccc3)C2)cc1.
What is the InChIKey of N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-[(3S)-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide?
The InChIKey is GNFRCORWFIDSHU-PZWMIYICSA-N. The full InChI is InChI=1S/C33H40FN3O4/c1-24(38)36-17-13-26-7-10-27(34)21-32(26)39-19-20-40-33-22-35-16-14-31(33)25-8-11-29(12-9-25)41-30-15-18-37(23-30)28-5-3-2-4-6-28/h2-12,21,30-31,33,35H,13-20,22-23H2,1H3,(H,36,38)/t30-,31+,33-/m0/s1.
What are the key properties of N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-[(3S)-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide?
N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-[(3S)-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide has a molecular weight of 561.70 g/mol, XLogP of 4.70, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-[(3S)-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide is sourced from PubChem (CID 58793849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).