(3S)-1-(4-ethoxyphenyl)-N'-[2-(4-fluorophenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide

C21H22FN3O5 — CID 7910780

IUPAC(3S)-1-(4-ethoxyphenyl)-N'-[2-(4-fluorophenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
SMILESCCOc1ccc(N2C[C@@H](C(=O)NNC(=O)COc3ccc(F)cc3)CC2=O)cc1
InChIInChI=1S/C21H22FN3O5/c1-2-29-17-9-5-16(6-10-17)25-12-14(11-20(25)27)21(28)24-23-19(26)13-30-18-7-3-15(22)4-8-18/h3-10,14H,2,11-13H2,1H3,(H,23,26)(H,24,28)/t14-/m0/s1
InChIKeyLLGJSPNUPDRUIN-AWEZNQCLSA-N
MW415.42 g/mol
LogP1.80
Rot. Bonds7

About (3S)-1-(4-ethoxyphenyl)-N'-[2-(4-fluorophenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide

(3S)-1-(4-ethoxyphenyl)-N'-[2-(4-fluorophenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 7910780) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is (3S)-1-(4-ethoxyphenyl)-N'-[2-(4-fluorophenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-1-(4-ethoxyphenyl)-N'-[2-(4-fluorophenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
PubChem CID7910780
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name(3S)-1-(4-ethoxyphenyl)-N'-[2-(4-fluorophenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
SMILESCCOc1ccc(N2C[C@@H](C(=O)NNC(=O)COc3ccc(F)cc3)CC2=O)cc1
InChIInChI=1S/C21H22FN3O5/c1-2-29-17-9-5-16(6-10-17)25-12-14(11-20(25)27)21(28)24-23-19(26)13-30-18-7-3-15(22)4-8-18/h3-10,14H,2,11-13H2,1H3,(H,23,26)(H,24,28)/t14-/m0/s1
InChIKeyLLGJSPNUPDRUIN-AWEZNQCLSA-N
XLogP1.80
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N'-[2-(2,6-dimethylphenoxy)acetyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 7910973
(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 7477511
1-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 6485185
(3R)-N'-[2-(2-fluorophenoxy)acetyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 51933925
1-(4-chlorophenyl)-N'-(4-ethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 55835061
(3R)-N'-[2-(2-fluorophenoxy)acetyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 9471840
(3S)-1-(4-ethoxyphenyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6549615
(3S)-1-(4-ethoxyphenyl)-N'-(furan-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
CID 26856151
N-(4-acetamidophenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3342359
1-(3,4-dimethoxyphenyl)-N'-[2-(2-ethoxyphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
CID 55573433
(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 40976967
(3R)-1-(4-ethoxyphenyl)-5-oxo-N'-[(E)-4-oxo-4-phenylbut-2-en-2-yl]pyrrolidine-3-carbohydrazide
CID 7102804

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethoxyphenyl)-N'-[2-(4-fluorophenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of (3S)-1-(4-ethoxyphenyl)-N'-[2-(4-fluorophenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide (CID 7910780) is (3S)-1-(4-ethoxyphenyl)-N'-[2-(4-fluorophenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for (3S)-1-(4-ethoxyphenyl)-N'-[2-(4-fluorophenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for (3S)-1-(4-ethoxyphenyl)-N'-[2-(4-fluorophenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide is CCOc1ccc(N2C[C@@H](C(=O)NNC(=O)COc3ccc(F)cc3)CC2=O)cc1.
What is the InChIKey of (3S)-1-(4-ethoxyphenyl)-N'-[2-(4-fluorophenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is LLGJSPNUPDRUIN-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22FN3O5/c1-2-29-17-9-5-16(6-10-17)25-12-14(11-20(25)27)21(28)24-23-19(26)13-30-18-7-3-15(22)4-8-18/h3-10,14H,2,11-13H2,1H3,(H,23,26)(H,24,28)/t14-/m0/s1.
What are the key properties of (3S)-1-(4-ethoxyphenyl)-N'-[2-(4-fluorophenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide?
(3S)-1-(4-ethoxyphenyl)-N'-[2-(4-fluorophenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 415.42 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethoxyphenyl)-N'-[2-(4-fluorophenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 7910780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).