4-amino-3-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide

C21H22FN3O2 — CID 90998330

IUPAC4-amino-3-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide
SMILESN#CC(Cc1ccc(-c2ccc(F)cc2)cc1)C1COCCC1(N)C(N)=O
InChIInChI=1S/C21H22FN3O2/c22-18-7-5-16(6-8-18)15-3-1-14(2-4-15)11-17(12-23)19-13-27-10-9-21(19,25)20(24)26/h1-8,17,19H,9-11,13,25H2,(H2,24,26)
InChIKeyBKNDQHZSWBJQNI-UHFFFAOYSA-N
MW367.42 g/mol
LogP2.39
Rot. Bonds5

About 4-amino-3-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide

4-amino-3-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide (PubChem CID 90998330) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 4-amino-3-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-amino-3-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide
PubChem CID90998330
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name4-amino-3-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide
SMILESN#CC(Cc1ccc(-c2ccc(F)cc2)cc1)C1COCCC1(N)C(N)=O
InChIInChI=1S/C21H22FN3O2/c22-18-7-5-16(6-8-18)15-3-1-14(2-4-15)11-17(12-23)19-13-27-10-9-21(19,25)20(24)26/h1-8,17,19H,9-11,13,25H2,(H2,24,26)
InChIKeyBKNDQHZSWBJQNI-UHFFFAOYSA-N
XLogP2.39
TPSA102.13 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 ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide?
The IUPAC name of 4-amino-3-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide (CID 90998330) is 4-amino-3-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-amino-3-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-amino-3-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide is N#CC(Cc1ccc(-c2ccc(F)cc2)cc1)C1COCCC1(N)C(N)=O.
What is the InChIKey of 4-amino-3-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide?
The InChIKey is BKNDQHZSWBJQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c22-18-7-5-16(6-8-18)15-3-1-14(2-4-15)11-17(12-23)19-13-27-10-9-21(19,25)20(24)26/h1-8,17,19H,9-11,13,25H2,(H2,24,26).
What are the key properties of 4-amino-3-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide?
4-amino-3-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide has a molecular weight of 367.42 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[1-cyano-2-[4-(4-fluorophenyl)phenyl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 90998330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).