N-[[(3R,4S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-methoxypiperidin-4-yl]methoxy]-N-(2-fluorophenyl)acetamide

C25H28FN3O5 — CID 18643808

IUPACN-[[(3R,4S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-methoxypiperidin-4-yl]methoxy]-N-(2-fluorophenyl)acetamide
SMILESCO[C@H]1CN(CCN2C(=O)c3ccccc3C2=O)CC[C@H]1CON(C(C)=O)c1ccccc1F
InChIInChI=1S/C25H28FN3O5/c1-17(30)29(22-10-6-5-9-21(22)26)34-16-18-11-12-27(15-23(18)33-2)13-14-28-24(31)19-7-3-4-8-20(19)25(28)32/h3-10,18,23H,11-16H2,1-2H3/t18-,23-/m0/s1
InChIKeyQSIQIWSZDKPYKH-MBSDFSHPSA-N
MW469.51 g/mol
LogP2.74
Rot. Bonds8

About N-[[(3R,4S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-methoxypiperidin-4-yl]methoxy]-N-(2-fluorophenyl)acetamide

N-[[(3R,4S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-methoxypiperidin-4-yl]methoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 18643808) has the molecular formula C25H28FN3O5 and a molecular weight of 469.51 g/mol. Its IUPAC name is N-[[(3R,4S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-methoxypiperidin-4-yl]methoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[(3R,4S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-methoxypiperidin-4-yl]methoxy]-N-(2-fluorophenyl)acetamide
PubChem CID18643808
Molecular FormulaC25H28FN3O5
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC NameN-[[(3R,4S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-methoxypiperidin-4-yl]methoxy]-N-(2-fluorophenyl)acetamide
SMILESCO[C@H]1CN(CCN2C(=O)c3ccccc3C2=O)CC[C@H]1CON(C(C)=O)c1ccccc1F
InChIInChI=1S/C25H28FN3O5/c1-17(30)29(22-10-6-5-9-21(22)26)34-16-18-11-12-27(15-23(18)33-2)13-14-28-24(31)19-7-3-4-8-20(19)25(28)32/h3-10,18,23H,11-16H2,1-2H3/t18-,23-/m0/s1
InChIKeyQSIQIWSZDKPYKH-MBSDFSHPSA-N
XLogP2.74
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-methoxypiperidin-4-yl]methoxy]-N-(2-fluorophenyl)acetamide?
The IUPAC name of N-[[(3R,4S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-methoxypiperidin-4-yl]methoxy]-N-(2-fluorophenyl)acetamide (CID 18643808) is N-[[(3R,4S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-methoxypiperidin-4-yl]methoxy]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for N-[[(3R,4S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-methoxypiperidin-4-yl]methoxy]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for N-[[(3R,4S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-methoxypiperidin-4-yl]methoxy]-N-(2-fluorophenyl)acetamide is CO[C@H]1CN(CCN2C(=O)c3ccccc3C2=O)CC[C@H]1CON(C(C)=O)c1ccccc1F.
What is the InChIKey of N-[[(3R,4S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-methoxypiperidin-4-yl]methoxy]-N-(2-fluorophenyl)acetamide?
The InChIKey is QSIQIWSZDKPYKH-MBSDFSHPSA-N. The full InChI is InChI=1S/C25H28FN3O5/c1-17(30)29(22-10-6-5-9-21(22)26)34-16-18-11-12-27(15-23(18)33-2)13-14-28-24(31)19-7-3-4-8-20(19)25(28)32/h3-10,18,23H,11-16H2,1-2H3/t18-,23-/m0/s1.
What are the key properties of N-[[(3R,4S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-methoxypiperidin-4-yl]methoxy]-N-(2-fluorophenyl)acetamide?
N-[[(3R,4S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-methoxypiperidin-4-yl]methoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 469.51 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4S)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-methoxypiperidin-4-yl]methoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 18643808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).