N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-2-phenoxyacetamide

C24H22FNO4 — CID 92865489

IUPACN-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)N[C@@H](Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H22FNO4/c25-19-9-6-17(7-10-19)12-20(13-18-8-11-22-23(14-18)30-16-29-22)26-24(27)15-28-21-4-2-1-3-5-21/h1-11,14,20H,12-13,15-16H2,(H,26,27)/t20-/m0/s1
InChIKeyFQOIOLJRFMEYJR-FQEVSTJZSA-N
MW407.44 g/mol
LogP3.90
Rot. Bonds8

About N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-2-phenoxyacetamide

N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-2-phenoxyacetamide (PubChem CID 92865489) has the molecular formula C24H22FNO4 and a molecular weight of 407.44 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-2-phenoxyacetamide
PubChem CID92865489
Molecular FormulaC24H22FNO4
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC NameN-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)N[C@@H](Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H22FNO4/c25-19-9-6-17(7-10-19)12-20(13-18-8-11-22-23(14-18)30-16-29-22)26-24(27)15-28-21-4-2-1-3-5-21/h1-11,14,20H,12-13,15-16H2,(H,26,27)/t20-/m0/s1
InChIKeyFQOIOLJRFMEYJR-FQEVSTJZSA-N
XLogP3.90
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-phenylurea
CID 46286179
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286178
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-phenoxyacetyl)amino]propanamide
CID 2566489
1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea
CID 46286172
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 51140353
N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-4-methylbenzamide
CID 92865487
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-propylurea
CID 46286195
1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea
CID 92865359
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-phenylsulfanylacetamide
CID 46286318
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 133213185
N-(1,3-benzodioxol-5-yl)-2-[(2-phenoxyacetyl)amino]propanamide
CID 4789688
2-(4-fluorophenoxy)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7818065

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-2-phenoxyacetamide (CID 92865489) is N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-2-phenoxyacetamide is O=C(COc1ccccc1)N[C@@H](Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-2-phenoxyacetamide?
The InChIKey is FQOIOLJRFMEYJR-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22FNO4/c25-19-9-6-17(7-10-19)12-20(13-18-8-11-22-23(14-18)30-16-29-22)26-24(27)15-28-21-4-2-1-3-5-21/h1-11,14,20H,12-13,15-16H2,(H,26,27)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-2-phenoxyacetamide?
N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-2-phenoxyacetamide has a molecular weight of 407.44 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 92865489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).