CID 62705977

C28H20F3NO3 — CID 62705977

IUPAC—
SMILESCN1CC(c2ccc(C(F)(F)F)cc2)C2(Cc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H20F3NO3/c1-32-15-22(16-10-12-18(13-11-16)28(29,30)31)26(14-17-6-2-3-7-19(17)23(26)33)27(32)24(34)20-8-4-5-9-21(20)25(27)35/h2-13,22H,14-15H2,1H3
InChIKeyTZTYTUGQWBZLIA-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.98
Rot. Bonds1

About CID 62705977

CID 62705977 (PubChem CID 62705977) has the molecular formula C28H20F3NO3 and a molecular weight of 475.47 g/mol.

Molecular Properties

Compound NameCID 62705977
PubChem CID62705977
Molecular FormulaC28H20F3NO3
Molecular Weight475.47 g/mol
Exact Mass475.14
IUPAC Name—
SMILESCN1CC(c2ccc(C(F)(F)F)cc2)C2(Cc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H20F3NO3/c1-32-15-22(16-10-12-18(13-11-16)28(29,30)31)26(14-17-6-2-3-7-19(17)23(26)33)27(32)24(34)20-8-4-5-9-21(20)25(27)35/h2-13,22H,14-15H2,1H3
InChIKeyTZTYTUGQWBZLIA-UHFFFAOYSA-N
XLogP4.98
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze CID 62705977 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 62705977?
The IUPAC name of CID 62705977 (CID 62705977) is not available.
What is the SMILES notation for CID 62705977?
The canonical SMILES for CID 62705977 is CN1CC(c2ccc(C(F)(F)F)cc2)C2(Cc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of CID 62705977?
The InChIKey is TZTYTUGQWBZLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3NO3/c1-32-15-22(16-10-12-18(13-11-16)28(29,30)31)26(14-17-6-2-3-7-19(17)23(26)33)27(32)24(34)20-8-4-5-9-21(20)25(27)35/h2-13,22H,14-15H2,1H3.
What are the key properties of CID 62705977?
CID 62705977 has a molecular weight of 475.47 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 62705977 is sourced from PubChem (CID 62705977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).