CID 164679343

C39H30F3N3O3 — CID 164679343

IUPAC—
SMILESO=C1C(=O)[C@@]2(CN1Cc1ccccc1)[C@H](c1cccc3ccccc13)[C@@H](C(F)(F)F)N[C@]21C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C39H30F3N3O3/c40-39(41,42)33-32(29-19-11-17-27-16-7-8-18-28(27)29)37(24-44(35(47)34(37)46)22-25-12-3-1-4-13-25)38(43-33)30-20-9-10-21-31(30)45(36(38)48)23-26-14-5-2-6-15-26/h1-21,32-33,43H,22-24H2/t32-,33+,37-,38-/m1/s1
InChIKeyZLUWHQMCCBVXIX-WBZZMTOKSA-N
MW645.68 g/mol
LogP6.50
Rot. Bonds5

About CID 164679343

CID 164679343 (PubChem CID 164679343) has the molecular formula C39H30F3N3O3 and a molecular weight of 645.68 g/mol.

Molecular Properties

Compound NameCID 164679343
PubChem CID164679343
Molecular FormulaC39H30F3N3O3
Molecular Weight645.68 g/mol
Exact Mass645.22
IUPAC Name—
SMILESO=C1C(=O)[C@@]2(CN1Cc1ccccc1)[C@H](c1cccc3ccccc13)[C@@H](C(F)(F)F)N[C@]21C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C39H30F3N3O3/c40-39(41,42)33-32(29-19-11-17-27-16-7-8-18-28(27)29)37(24-44(35(47)34(37)46)22-25-12-3-1-4-13-25)38(43-33)30-20-9-10-21-31(30)45(36(38)48)23-26-14-5-2-6-15-26/h1-21,32-33,43H,22-24H2/t32-,33+,37-,38-/m1/s1
InChIKeyZLUWHQMCCBVXIX-WBZZMTOKSA-N
XLogP6.50
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.68
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 164679343 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 164679343?
The IUPAC name of CID 164679343 (CID 164679343) is not available.
What is the SMILES notation for CID 164679343?
The canonical SMILES for CID 164679343 is O=C1C(=O)[C@@]2(CN1Cc1ccccc1)[C@H](c1cccc3ccccc13)[C@@H](C(F)(F)F)N[C@]21C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of CID 164679343?
The InChIKey is ZLUWHQMCCBVXIX-WBZZMTOKSA-N. The full InChI is InChI=1S/C39H30F3N3O3/c40-39(41,42)33-32(29-19-11-17-27-16-7-8-18-28(27)29)37(24-44(35(47)34(37)46)22-25-12-3-1-4-13-25)38(43-33)30-20-9-10-21-31(30)45(36(38)48)23-26-14-5-2-6-15-26/h1-21,32-33,43H,22-24H2/t32-,33+,37-,38-/m1/s1.
What are the key properties of CID 164679343?
CID 164679343 has a molecular weight of 645.68 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164679343 is sourced from PubChem (CID 164679343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).