CID 57385879

C21H28FN3O2 — CID 57385879

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(OCCCF)cc1C21N=C(C)C(N)=N1
InChIInChI=1S/C21H28FN3O2/c1-14-19(23)25-21(24-14)18-12-17(27-11-3-10-22)5-4-15(18)13-20(21)8-6-16(26-2)7-9-20/h4-5,12,16H,3,6-11,13H2,1-2H3,(H2,23,25)
InChIKeyHKXVZYVBKHNCOB-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.54
Rot. Bonds5

About CID 57385879

CID 57385879 (PubChem CID 57385879) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol.

Molecular Properties

Compound NameCID 57385879
PubChem CID57385879
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(OCCCF)cc1C21N=C(C)C(N)=N1
InChIInChI=1S/C21H28FN3O2/c1-14-19(23)25-21(24-14)18-12-17(27-11-3-10-22)5-4-15(18)13-20(21)8-6-16(26-2)7-9-20/h4-5,12,16H,3,6-11,13H2,1-2H3,(H2,23,25)
InChIKeyHKXVZYVBKHNCOB-UHFFFAOYSA-N
XLogP3.54
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 57385879 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 CID 57385879?
The IUPAC name of CID 57385879 (CID 57385879) is not available.
What is the SMILES notation for CID 57385879?
The canonical SMILES for CID 57385879 is COC1CCC2(CC1)Cc1ccc(OCCCF)cc1C21N=C(C)C(N)=N1.
What is the InChIKey of CID 57385879?
The InChIKey is HKXVZYVBKHNCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-14-19(23)25-21(24-14)18-12-17(27-11-3-10-22)5-4-15(18)13-20(21)8-6-16(26-2)7-9-20/h4-5,12,16H,3,6-11,13H2,1-2H3,(H2,23,25).
What are the key properties of CID 57385879?
CID 57385879 has a molecular weight of 373.47 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57385879 is sourced from PubChem (CID 57385879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).