CID 89174924

C25H26BF3N4O4 — CID 89174924

IUPAC—
SMILES[B]c1cc2oc(=O)n(C)c2cc1CN1CCC(COC)(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C25H26BF3N4O4/c1-31-20-8-15(18(26)9-21(20)37-23(31)35)11-32-6-4-24(13-32,14-36-2)22(34)33-5-3-19-16(12-33)7-17(10-30-19)25(27,28)29/h7-10H,3-6,11-14H2,1-2H3
InChIKeyBXZQEANUTSTAQL-UHFFFAOYSA-N
MW514.31 g/mol
LogP1.76
Rot. Bonds5

About CID 89174924

CID 89174924 (PubChem CID 89174924) has the molecular formula C25H26BF3N4O4 and a molecular weight of 514.31 g/mol.

Molecular Properties

Compound NameCID 89174924
PubChem CID89174924
Molecular FormulaC25H26BF3N4O4
Molecular Weight514.31 g/mol
Exact Mass514.20
IUPAC Name—
SMILES[B]c1cc2oc(=O)n(C)c2cc1CN1CCC(COC)(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C25H26BF3N4O4/c1-31-20-8-15(18(26)9-21(20)37-23(31)35)11-32-6-4-24(13-32,14-36-2)22(34)33-5-3-19-16(12-33)7-17(10-30-19)25(27,28)29/h7-10H,3-6,11-14H2,1-2H3
InChIKeyBXZQEANUTSTAQL-UHFFFAOYSA-N
XLogP1.76
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.31
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89174924?
The IUPAC name of CID 89174924 (CID 89174924) is not available.
What is the SMILES notation for CID 89174924?
The canonical SMILES for CID 89174924 is [B]c1cc2oc(=O)n(C)c2cc1CN1CCC(COC)(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of CID 89174924?
The InChIKey is BXZQEANUTSTAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BF3N4O4/c1-31-20-8-15(18(26)9-21(20)37-23(31)35)11-32-6-4-24(13-32,14-36-2)22(34)33-5-3-19-16(12-33)7-17(10-30-19)25(27,28)29/h7-10H,3-6,11-14H2,1-2H3.
What are the key properties of CID 89174924?
CID 89174924 has a molecular weight of 514.31 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89174924 is sourced from PubChem (CID 89174924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).