N-(2-fluorophenyl)-N-[[(3R,4S)-3-methoxy-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methoxy]acetamide

C21H27FN2O3S — CID 54498200

IUPACN-(2-fluorophenyl)-N-[[(3R,4S)-3-methoxy-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methoxy]acetamide
SMILESCO[C@H]1CN(CCc2cccs2)CC[C@H]1CON(C(C)=O)c1ccccc1F
InChIInChI=1S/C21H27FN2O3S/c1-16(25)24(20-8-4-3-7-19(20)22)27-15-17-9-11-23(14-21(17)26-2)12-10-18-6-5-13-28-18/h3-8,13,17,21H,9-12,14-15H2,1-2H3/t17-,21-/m0/s1
InChIKeyYAPIKUIBZWVIFG-UWJYYQICSA-N
MW406.52 g/mol
LogP3.75
Rot. Bonds8

About N-(2-fluorophenyl)-N-[[(3R,4S)-3-methoxy-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methoxy]acetamide

N-(2-fluorophenyl)-N-[[(3R,4S)-3-methoxy-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methoxy]acetamide (PubChem CID 54498200) has the molecular formula C21H27FN2O3S and a molecular weight of 406.52 g/mol. Its IUPAC name is N-(2-fluorophenyl)-N-[[(3R,4S)-3-methoxy-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methoxy]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-N-[[(3R,4S)-3-methoxy-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methoxy]acetamide
PubChem CID54498200
Molecular FormulaC21H27FN2O3S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC NameN-(2-fluorophenyl)-N-[[(3R,4S)-3-methoxy-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methoxy]acetamide
SMILESCO[C@H]1CN(CCc2cccs2)CC[C@H]1CON(C(C)=O)c1ccccc1F
InChIInChI=1S/C21H27FN2O3S/c1-16(25)24(20-8-4-3-7-19(20)22)27-15-17-9-11-23(14-21(17)26-2)12-10-18-6-5-13-28-18/h3-8,13,17,21H,9-12,14-15H2,1-2H3/t17-,21-/m0/s1
InChIKeyYAPIKUIBZWVIFG-UWJYYQICSA-N
XLogP3.75
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-N-[[(3R,4S)-3-methoxy-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methoxy]acetamide?
The IUPAC name of N-(2-fluorophenyl)-N-[[(3R,4S)-3-methoxy-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methoxy]acetamide (CID 54498200) is N-(2-fluorophenyl)-N-[[(3R,4S)-3-methoxy-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methoxy]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-N-[[(3R,4S)-3-methoxy-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methoxy]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-N-[[(3R,4S)-3-methoxy-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methoxy]acetamide is CO[C@H]1CN(CCc2cccs2)CC[C@H]1CON(C(C)=O)c1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-N-[[(3R,4S)-3-methoxy-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methoxy]acetamide?
The InChIKey is YAPIKUIBZWVIFG-UWJYYQICSA-N. The full InChI is InChI=1S/C21H27FN2O3S/c1-16(25)24(20-8-4-3-7-19(20)22)27-15-17-9-11-23(14-21(17)26-2)12-10-18-6-5-13-28-18/h3-8,13,17,21H,9-12,14-15H2,1-2H3/t17-,21-/m0/s1.
What are the key properties of N-(2-fluorophenyl)-N-[[(3R,4S)-3-methoxy-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methoxy]acetamide?
N-(2-fluorophenyl)-N-[[(3R,4S)-3-methoxy-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methoxy]acetamide has a molecular weight of 406.52 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-N-[[(3R,4S)-3-methoxy-1-(2-thiophen-2-ylethyl)piperidin-4-yl]methoxy]acetamide is sourced from PubChem (CID 54498200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).