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

C21H21F2N3O2 — CID 90962793

IUPAC4-amino-3-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide
SMILESN#CC(Cc1ccc(-c2ccc(F)c(F)c2)cc1)C1COCCC1(N)C(N)=O
InChIInChI=1S/C21H21F2N3O2/c22-18-6-5-15(10-19(18)23)14-3-1-13(2-4-14)9-16(11-24)17-12-28-8-7-21(17,26)20(25)27/h1-6,10,16-17H,7-9,12,26H2,(H2,25,27)
InChIKeyHIVBDPBRTKMUMH-UHFFFAOYSA-N
MW385.41 g/mol
LogP2.53
Rot. Bonds5

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

4-amino-3-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide (PubChem CID 90962793) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is 4-amino-3-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-amino-3-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide
PubChem CID90962793
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Name4-amino-3-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide
SMILESN#CC(Cc1ccc(-c2ccc(F)c(F)c2)cc1)C1COCCC1(N)C(N)=O
InChIInChI=1S/C21H21F2N3O2/c22-18-6-5-15(10-19(18)23)14-3-1-13(2-4-14)9-16(11-24)17-12-28-8-7-21(17,26)20(25)27/h1-6,10,16-17H,7-9,12,26H2,(H2,25,27)
InChIKeyHIVBDPBRTKMUMH-UHFFFAOYSA-N
XLogP2.53
TPSA102.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-amino-3-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide?
The IUPAC name of 4-amino-3-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide (CID 90962793) is 4-amino-3-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-amino-3-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-amino-3-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide is N#CC(Cc1ccc(-c2ccc(F)c(F)c2)cc1)C1COCCC1(N)C(N)=O.
What is the InChIKey of 4-amino-3-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide?
The InChIKey is HIVBDPBRTKMUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c22-18-6-5-15(10-19(18)23)14-3-1-13(2-4-14)9-16(11-24)17-12-28-8-7-21(17,26)20(25)27/h1-6,10,16-17H,7-9,12,26H2,(H2,25,27).
What are the key properties of 4-amino-3-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide?
4-amino-3-[1-cyano-2-[4-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide has a molecular weight of 385.41 g/mol, XLogP of 2.53, 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-(3,4-difluorophenyl)phenyl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 90962793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).