N-[(1S)-2-(2-fluorophenoxy)-1-phenylethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

C22H22FN3O3 — CID 52621902

IUPACN-[(1S)-2-(2-fluorophenoxy)-1-phenylethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1C(=O)C(=O)N[C@H](COc1ccccc1F)c1ccccc1
InChIInChI=1S/C22H22FN3O3/c1-14-20(15(2)26(3)25-14)21(27)22(28)24-18(16-9-5-4-6-10-16)13-29-19-12-8-7-11-17(19)23/h4-12,18H,13H2,1-3H3,(H,24,28)/t18-/m1/s1
InChIKeyWSPQYNQTTVSDCE-GOSISDBHSA-N
MW395.43 g/mol
LogP3.30
Rot. Bonds7

About N-[(1S)-2-(2-fluorophenoxy)-1-phenylethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

N-[(1S)-2-(2-fluorophenoxy)-1-phenylethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 52621902) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is N-[(1S)-2-(2-fluorophenoxy)-1-phenylethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-2-(2-fluorophenoxy)-1-phenylethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID52621902
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC NameN-[(1S)-2-(2-fluorophenoxy)-1-phenylethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1C(=O)C(=O)N[C@H](COc1ccccc1F)c1ccccc1
InChIInChI=1S/C22H22FN3O3/c1-14-20(15(2)26(3)25-14)21(27)22(28)24-18(16-9-5-4-6-10-16)13-29-19-12-8-7-11-17(19)23/h4-12,18H,13H2,1-3H3,(H,24,28)/t18-/m1/s1
InChIKeyWSPQYNQTTVSDCE-GOSISDBHSA-N
XLogP3.30
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2-hydroxy-1-phenylethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 110001567
N-[2-(2-fluorophenoxy)-1-phenylethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 55799758
2-oxo-N-(1-phenylethyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 84962872
6-cyclopropyl-N-[2-(2-fluorophenoxy)-1-phenylethyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55799779
2-chloro-N-[2-(2-fluorophenoxy)-1-phenylethyl]acetamide
CID 146083123
3-amino-N-[2-(2-fluorophenoxy)-1-phenylethyl]butanamide;hydrochloride
CID 119735720
methyl N-[2-[[(1S)-2-(2-fluorophenoxy)-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 94612751
2-(cyclopropylmethylamino)-N-[2-(2-fluorophenoxy)-1-phenylethyl]acetamide
CID 119735715
N-[2-(2-fluorophenoxy)-1-phenylethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119735718
2-[[2-(2-fluorophenoxy)-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119181692
1,3,5-trimethyl-N-[(1R)-1-phenyl-2-pyridin-2-ylethyl]pyrazole-4-carboxamide
CID 124872713
N-[2-(2-fluorophenoxy)-1-phenylethyl]-3-(2-hydroxyphenyl)propanamide
CID 112835967

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(2-fluorophenoxy)-1-phenylethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of N-[(1S)-2-(2-fluorophenoxy)-1-phenylethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 52621902) is N-[(1S)-2-(2-fluorophenoxy)-1-phenylethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-[(1S)-2-(2-fluorophenoxy)-1-phenylethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for N-[(1S)-2-(2-fluorophenoxy)-1-phenylethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is Cc1nn(C)c(C)c1C(=O)C(=O)N[C@H](COc1ccccc1F)c1ccccc1.
What is the InChIKey of N-[(1S)-2-(2-fluorophenoxy)-1-phenylethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is WSPQYNQTTVSDCE-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-14-20(15(2)26(3)25-14)21(27)22(28)24-18(16-9-5-4-6-10-16)13-29-19-12-8-7-11-17(19)23/h4-12,18H,13H2,1-3H3,(H,24,28)/t18-/m1/s1.
What are the key properties of N-[(1S)-2-(2-fluorophenoxy)-1-phenylethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
N-[(1S)-2-(2-fluorophenoxy)-1-phenylethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 395.43 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(2-fluorophenoxy)-1-phenylethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 52621902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).