(2S)-2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carbohydrazide

C21H22FN3O2 — CID 142789127

IUPAC(2S)-2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carbohydrazide
SMILESN#CC(Cc1ccc(-c2ccc(F)cc2)cc1)[C@@H]1CC(C(=O)NN)CCO1
InChIInChI=1S/C21H22FN3O2/c22-19-7-5-16(6-8-19)15-3-1-14(2-4-15)11-18(13-23)20-12-17(9-10-27-20)21(26)25-24/h1-8,17-18,20H,9-12,24H2,(H,25,26)/t17?,18?,20-/m0/s1
InChIKeyFETBVCUKMWIOLJ-QLOJAFMTSA-N
MW367.42 g/mol
LogP2.96
Rot. Bonds5

About (2S)-2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carbohydrazide

(2S)-2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carbohydrazide (PubChem CID 142789127) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is (2S)-2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carbohydrazide.

Molecular Properties

Compound Name(2S)-2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carbohydrazide
PubChem CID142789127
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name(2S)-2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carbohydrazide
SMILESN#CC(Cc1ccc(-c2ccc(F)cc2)cc1)[C@@H]1CC(C(=O)NN)CCO1
InChIInChI=1S/C21H22FN3O2/c22-19-7-5-16(6-8-19)15-3-1-14(2-4-15)11-18(13-23)20-12-17(9-10-27-20)21(26)25-24/h1-8,17-18,20H,9-12,24H2,(H,25,26)/t17?,18?,20-/m0/s1
InChIKeyFETBVCUKMWIOLJ-QLOJAFMTSA-N
XLogP2.96
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carbohydrazide?
The IUPAC name of (2S)-2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carbohydrazide (CID 142789127) is (2S)-2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carbohydrazide.
What is the SMILES notation for (2S)-2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carbohydrazide?
The canonical SMILES for (2S)-2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carbohydrazide is N#CC(Cc1ccc(-c2ccc(F)cc2)cc1)[C@@H]1CC(C(=O)NN)CCO1.
What is the InChIKey of (2S)-2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carbohydrazide?
The InChIKey is FETBVCUKMWIOLJ-QLOJAFMTSA-N. The full InChI is InChI=1S/C21H22FN3O2/c22-19-7-5-16(6-8-19)15-3-1-14(2-4-15)11-18(13-23)20-12-17(9-10-27-20)21(26)25-24/h1-8,17-18,20H,9-12,24H2,(H,25,26)/t17?,18?,20-/m0/s1.
What are the key properties of (2S)-2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carbohydrazide?
(2S)-2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carbohydrazide has a molecular weight of 367.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carbohydrazide is sourced from PubChem (CID 142789127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).