CID 88931759

C36H28Cl2F3N3O3 — CID 88931759

IUPAC—
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1[C@H](c1ccnc(Cl)c1)[C@@]1(C(=O)Nc3cc(Cl)c(F)cc31)C21CC(CF)(CF)C1
InChIInChI=1S/C36H28Cl2F3N3O3/c37-24-15-26-23(14-25(24)41)36(33(46)43-26)28(22-11-12-42-27(38)13-22)30-32(45)47-31(21-9-5-2-6-10-21)29(20-7-3-1-4-8-20)44(30)35(36)16-34(17-35,18-39)19-40/h1-15,28-31H,16-19H2,(H,43,46)/t28-,29+,30+,31-,36-/m0/s1
InChIKeyTYYIXBNQPDQVTI-NHWVHFTKSA-N
MW678.54 g/mol
LogP7.68
Rot. Bonds5

About CID 88931759

CID 88931759 (PubChem CID 88931759) has the molecular formula C36H28Cl2F3N3O3 and a molecular weight of 678.54 g/mol.

Molecular Properties

Compound NameCID 88931759
PubChem CID88931759
Molecular FormulaC36H28Cl2F3N3O3
Molecular Weight678.54 g/mol
Exact Mass677.15
IUPAC Name—
SMILESO=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1[C@H](c1ccnc(Cl)c1)[C@@]1(C(=O)Nc3cc(Cl)c(F)cc31)C21CC(CF)(CF)C1
InChIInChI=1S/C36H28Cl2F3N3O3/c37-24-15-26-23(14-25(24)41)36(33(46)43-26)28(22-11-12-42-27(38)13-22)30-32(45)47-31(21-9-5-2-6-10-21)29(20-7-3-1-4-8-20)44(30)35(36)16-34(17-35,18-39)19-40/h1-15,28-31H,16-19H2,(H,43,46)/t28-,29+,30+,31-,36-/m0/s1
InChIKeyTYYIXBNQPDQVTI-NHWVHFTKSA-N
XLogP7.68
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.54
LogP ≤ 57.68
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 88931759?
The IUPAC name of CID 88931759 (CID 88931759) is not available.
What is the SMILES notation for CID 88931759?
The canonical SMILES for CID 88931759 is O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1[C@H](c1ccnc(Cl)c1)[C@@]1(C(=O)Nc3cc(Cl)c(F)cc31)C21CC(CF)(CF)C1.
What is the InChIKey of CID 88931759?
The InChIKey is TYYIXBNQPDQVTI-NHWVHFTKSA-N. The full InChI is InChI=1S/C36H28Cl2F3N3O3/c37-24-15-26-23(14-25(24)41)36(33(46)43-26)28(22-11-12-42-27(38)13-22)30-32(45)47-31(21-9-5-2-6-10-21)29(20-7-3-1-4-8-20)44(30)35(36)16-34(17-35,18-39)19-40/h1-15,28-31H,16-19H2,(H,43,46)/t28-,29+,30+,31-,36-/m0/s1.
What are the key properties of CID 88931759?
CID 88931759 has a molecular weight of 678.54 g/mol, XLogP of 7.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88931759 is sourced from PubChem (CID 88931759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).