CID 155569311

C39H38Cl2FN5O5 — CID 155569311

IUPAC—
SMILESO=C1CCC(N2Cc3c(CCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C39H38Cl2FN5O5/c40-22-12-13-26-28(19-22)44-37(52)39(26)31(24-10-5-11-27(41)32(24)42)33(46-38(39)16-2-1-3-17-38)35(50)43-18-6-8-21-7-4-9-23-25(21)20-47(36(23)51)29-14-15-30(48)45-34(29)49/h4-5,7,9-13,19,29,31,33,46H,1-3,6,8,14-18,20H2,(H,43,50)(H,44,52)(H,45,48,49)/t29?,31-,33+,39+/m0/s1
InChIKeyKNKHUJFFUZTHJK-RQZSDGGCSA-N
MW746.67 g/mol
LogP5.29
Rot. Bonds7

About CID 155569311

CID 155569311 (PubChem CID 155569311) has the molecular formula C39H38Cl2FN5O5 and a molecular weight of 746.67 g/mol.

Molecular Properties

Compound NameCID 155569311
PubChem CID155569311
Molecular FormulaC39H38Cl2FN5O5
Molecular Weight746.67 g/mol
Exact Mass745.22
IUPAC Name—
SMILESO=C1CCC(N2Cc3c(CCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C39H38Cl2FN5O5/c40-22-12-13-26-28(19-22)44-37(52)39(26)31(24-10-5-11-27(41)32(24)42)33(46-38(39)16-2-1-3-17-38)35(50)43-18-6-8-21-7-4-9-23-25(21)20-47(36(23)51)29-14-15-30(48)45-34(29)49/h4-5,7,9-13,19,29,31,33,46H,1-3,6,8,14-18,20H2,(H,43,50)(H,44,52)(H,45,48,49)/t29?,31-,33+,39+/m0/s1
InChIKeyKNKHUJFFUZTHJK-RQZSDGGCSA-N
XLogP5.29
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.67
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 155569311 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 155569311?
The IUPAC name of CID 155569311 (CID 155569311) is not available.
What is the SMILES notation for CID 155569311?
The canonical SMILES for CID 155569311 is O=C1CCC(N2Cc3c(CCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1.
What is the InChIKey of CID 155569311?
The InChIKey is KNKHUJFFUZTHJK-RQZSDGGCSA-N. The full InChI is InChI=1S/C39H38Cl2FN5O5/c40-22-12-13-26-28(19-22)44-37(52)39(26)31(24-10-5-11-27(41)32(24)42)33(46-38(39)16-2-1-3-17-38)35(50)43-18-6-8-21-7-4-9-23-25(21)20-47(36(23)51)29-14-15-30(48)45-34(29)49/h4-5,7,9-13,19,29,31,33,46H,1-3,6,8,14-18,20H2,(H,43,50)(H,44,52)(H,45,48,49)/t29?,31-,33+,39+/m0/s1.
What are the key properties of CID 155569311?
CID 155569311 has a molecular weight of 746.67 g/mol, XLogP of 5.29, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155569311 is sourced from PubChem (CID 155569311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).