CID 171658362

C23H22BF3N4O — CID 171658362

IUPAC—
SMILES[B]c1cc(NCc2cccc(C(F)F)c2F)c2cc(C3CCN(C(=O)NC)C3)ccc2n1
InChIInChI=1S/C23H22BF3N4O/c1-28-23(32)31-8-7-15(12-31)13-5-6-18-17(9-13)19(10-20(24)30-18)29-11-14-3-2-4-16(21(14)25)22(26)27/h2-6,9-10,15,22H,7-8,11-12H2,1H3,(H,28,32)(H,29,30)
InChIKeyPJKHTTPMUBJWHU-UHFFFAOYSA-N
MW438.26 g/mol
LogP3.85
Rot. Bonds5

About CID 171658362

CID 171658362 (PubChem CID 171658362) has the molecular formula C23H22BF3N4O and a molecular weight of 438.26 g/mol.

Molecular Properties

Compound NameCID 171658362
PubChem CID171658362
Molecular FormulaC23H22BF3N4O
Molecular Weight438.26 g/mol
Exact Mass438.18
IUPAC Name—
SMILES[B]c1cc(NCc2cccc(C(F)F)c2F)c2cc(C3CCN(C(=O)NC)C3)ccc2n1
InChIInChI=1S/C23H22BF3N4O/c1-28-23(32)31-8-7-15(12-31)13-5-6-18-17(9-13)19(10-20(24)30-18)29-11-14-3-2-4-16(21(14)25)22(26)27/h2-6,9-10,15,22H,7-8,11-12H2,1H3,(H,28,32)(H,29,30)
InChIKeyPJKHTTPMUBJWHU-UHFFFAOYSA-N
XLogP3.85
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.26
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 171658362?
The IUPAC name of CID 171658362 (CID 171658362) is not available.
What is the SMILES notation for CID 171658362?
The canonical SMILES for CID 171658362 is [B]c1cc(NCc2cccc(C(F)F)c2F)c2cc(C3CCN(C(=O)NC)C3)ccc2n1.
What is the InChIKey of CID 171658362?
The InChIKey is PJKHTTPMUBJWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BF3N4O/c1-28-23(32)31-8-7-15(12-31)13-5-6-18-17(9-13)19(10-20(24)30-18)29-11-14-3-2-4-16(21(14)25)22(26)27/h2-6,9-10,15,22H,7-8,11-12H2,1H3,(H,28,32)(H,29,30).
What are the key properties of CID 171658362?
CID 171658362 has a molecular weight of 438.26 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171658362 is sourced from PubChem (CID 171658362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).