CID 174030294

C24H18BF6N3O5 — CID 174030294

IUPAC—
SMILES[B][C@@]1(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(F)cc4OCC(F)(F)F)ccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C24H18BF6N3O5/c25-22(6-5-18(35)33-20(22)37)34-10-13-7-12(1-3-15(13)19(34)36)9-32-21(38)24(30,31)16-4-2-14(26)8-17(16)39-11-23(27,28)29/h1-4,7-8H,5-6,9-11H2,(H,32,38)(H,33,35,37)/t22-/m1/s1
InChIKeyAFKRSAGAQQLFGM-JOCHJYFZSA-N
MW553.22 g/mol
LogP2.43
Rot. Bonds7

About CID 174030294

CID 174030294 (PubChem CID 174030294) has the molecular formula C24H18BF6N3O5 and a molecular weight of 553.22 g/mol.

Molecular Properties

Compound NameCID 174030294
PubChem CID174030294
Molecular FormulaC24H18BF6N3O5
Molecular Weight553.22 g/mol
Exact Mass553.12
IUPAC Name—
SMILES[B][C@@]1(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(F)cc4OCC(F)(F)F)ccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C24H18BF6N3O5/c25-22(6-5-18(35)33-20(22)37)34-10-13-7-12(1-3-15(13)19(34)36)9-32-21(38)24(30,31)16-4-2-14(26)8-17(16)39-11-23(27,28)29/h1-4,7-8H,5-6,9-11H2,(H,32,38)(H,33,35,37)/t22-/m1/s1
InChIKeyAFKRSAGAQQLFGM-JOCHJYFZSA-N
XLogP2.43
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.22
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174030294?
The IUPAC name of CID 174030294 (CID 174030294) is not available.
What is the SMILES notation for CID 174030294?
The canonical SMILES for CID 174030294 is [B][C@@]1(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(F)cc4OCC(F)(F)F)ccc3C2=O)CCC(=O)NC1=O.
What is the InChIKey of CID 174030294?
The InChIKey is AFKRSAGAQQLFGM-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H18BF6N3O5/c25-22(6-5-18(35)33-20(22)37)34-10-13-7-12(1-3-15(13)19(34)36)9-32-21(38)24(30,31)16-4-2-14(26)8-17(16)39-11-23(27,28)29/h1-4,7-8H,5-6,9-11H2,(H,32,38)(H,33,35,37)/t22-/m1/s1.
What are the key properties of CID 174030294?
CID 174030294 has a molecular weight of 553.22 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174030294 is sourced from PubChem (CID 174030294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).