CID 88931136

C36H29Cl2F2N3O3 — CID 88931136

IUPAC—
SMILESO=C1O[C@@H](c2ccccc2)C(c2ccccc2)N2[C@@H]1[C@H](c1ccnc(Cl)c1)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1
InChIInChI=1S/C36H29Cl2F2N3O3/c37-24-11-12-25-26(16-24)42-33(45)36(25)28(23-13-14-41-27(38)15-23)30-32(44)46-31(22-9-5-2-6-10-22)29(21-7-3-1-4-8-21)43(30)35(36)17-34(18-35,19-39)20-40/h1-16,28-31H,17-20H2,(H,42,45)/t28-,29?,30+,31-,36-/m0/s1
InChIKeyBSVYDKQCHPQECQ-KSLDDJGNSA-N
MW660.55 g/mol
LogP7.54
Rot. Bonds5

About CID 88931136

CID 88931136 (PubChem CID 88931136) has the molecular formula C36H29Cl2F2N3O3 and a molecular weight of 660.55 g/mol.

Molecular Properties

Compound NameCID 88931136
PubChem CID88931136
Molecular FormulaC36H29Cl2F2N3O3
Molecular Weight660.55 g/mol
Exact Mass659.16
IUPAC Name—
SMILESO=C1O[C@@H](c2ccccc2)C(c2ccccc2)N2[C@@H]1[C@H](c1ccnc(Cl)c1)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1
InChIInChI=1S/C36H29Cl2F2N3O3/c37-24-11-12-25-26(16-24)42-33(45)36(25)28(23-13-14-41-27(38)15-23)30-32(44)46-31(22-9-5-2-6-10-22)29(21-7-3-1-4-8-21)43(30)35(36)17-34(18-35,19-39)20-40/h1-16,28-31H,17-20H2,(H,42,45)/t28-,29?,30+,31-,36-/m0/s1
InChIKeyBSVYDKQCHPQECQ-KSLDDJGNSA-N
XLogP7.54
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.55
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88931136?
The IUPAC name of CID 88931136 (CID 88931136) is not available.
What is the SMILES notation for CID 88931136?
The canonical SMILES for CID 88931136 is O=C1O[C@@H](c2ccccc2)C(c2ccccc2)N2[C@@H]1[C@H](c1ccnc(Cl)c1)[C@@]1(C(=O)Nc3cc(Cl)ccc31)C21CC(CF)(CF)C1.
What is the InChIKey of CID 88931136?
The InChIKey is BSVYDKQCHPQECQ-KSLDDJGNSA-N. The full InChI is InChI=1S/C36H29Cl2F2N3O3/c37-24-11-12-25-26(16-24)42-33(45)36(25)28(23-13-14-41-27(38)15-23)30-32(44)46-31(22-9-5-2-6-10-22)29(21-7-3-1-4-8-21)43(30)35(36)17-34(18-35,19-39)20-40/h1-16,28-31H,17-20H2,(H,42,45)/t28-,29?,30+,31-,36-/m0/s1.
What are the key properties of CID 88931136?
CID 88931136 has a molecular weight of 660.55 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88931136 is sourced from PubChem (CID 88931136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).