N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(3-phenoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide

C32H39FN2O5 — CID 59457175

IUPACN-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(3-phenoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(F)cc1OCCO[C@H]1CNCC[C@@H]1c1ccc(OCCCOc2ccccc2)cc1
InChIInChI=1S/C32H39FN2O5/c1-24(36)35-17-14-26-8-11-27(33)22-31(26)39-20-21-40-32-23-34-16-15-30(32)25-9-12-29(13-10-25)38-19-5-18-37-28-6-3-2-4-7-28/h2-4,6-13,22,30,32,34H,5,14-21,23H2,1H3,(H,35,36)/t30-,32+/m1/s1
InChIKeyBCUVJXBVDRSUQX-BHYZAODMSA-N
MW550.67 g/mol
LogP4.89
Rot. Bonds15

About N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(3-phenoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide

N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(3-phenoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide (PubChem CID 59457175) has the molecular formula C32H39FN2O5 and a molecular weight of 550.67 g/mol. Its IUPAC name is N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(3-phenoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(3-phenoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide
PubChem CID59457175
Molecular FormulaC32H39FN2O5
Molecular Weight550.67 g/mol
Exact Mass550.28
IUPAC NameN-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(3-phenoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(F)cc1OCCO[C@H]1CNCC[C@@H]1c1ccc(OCCCOc2ccccc2)cc1
InChIInChI=1S/C32H39FN2O5/c1-24(36)35-17-14-26-8-11-27(33)22-31(26)39-20-21-40-32-23-34-16-15-30(32)25-9-12-29(13-10-25)38-19-5-18-37-28-6-3-2-4-7-28/h2-4,6-13,22,30,32,34H,5,14-21,23H2,1H3,(H,35,36)/t30-,32+/m1/s1
InChIKeyBCUVJXBVDRSUQX-BHYZAODMSA-N
XLogP4.89
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.67
LogP ≤ 54.89
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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Related Compounds

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CID 134280894
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CID 134280954
CID 134280954
CID 134280994
CID 134280994
CID 134281022
CID 134281022
CID 134355698
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CID 145988583
CID 145988583
CID 145988734
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CID 145992855

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(3-phenoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(3-phenoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide (CID 59457175) is N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(3-phenoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(3-phenoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(3-phenoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide is CC(=O)NCCc1ccc(F)cc1OCCO[C@H]1CNCC[C@@H]1c1ccc(OCCCOc2ccccc2)cc1.
What is the InChIKey of N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(3-phenoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide?
The InChIKey is BCUVJXBVDRSUQX-BHYZAODMSA-N. The full InChI is InChI=1S/C32H39FN2O5/c1-24(36)35-17-14-26-8-11-27(33)22-31(26)39-20-21-40-32-23-34-16-15-30(32)25-9-12-29(13-10-25)38-19-5-18-37-28-6-3-2-4-7-28/h2-4,6-13,22,30,32,34H,5,14-21,23H2,1H3,(H,35,36)/t30-,32+/m1/s1.
What are the key properties of N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(3-phenoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide?
N-[2-[4-fluoro-2-[2-[(3R,4R)-4-[4-(3-phenoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide has a molecular weight of 550.67 g/mol, XLogP of 4.89, 15 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-(3-phenoxypropoxy)phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide is sourced from PubChem (CID 59457175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).