CID 174095859

C24H21BF5N3O4 — CID 174095859

IUPAC—
SMILES[B]C(=O)NC(=O)CCCN1Cc2cc(CNC(=O)C(F)(F)c3ccc(C)cc3C(F)(F)F)ccc2C1=O
InChIInChI=1S/C24H21BF5N3O4/c1-13-4-7-17(18(9-13)24(28,29)30)23(26,27)21(36)31-11-14-5-6-16-15(10-14)12-33(20(16)35)8-2-3-19(34)32-22(25)37/h4-7,9-10H,2-3,8,11-12H2,1H3,(H,31,36)(H,32,34,37)
InChIKeyDMYYDHXXWKUKHN-UHFFFAOYSA-N
MW521.25 g/mol
LogP3.56
Rot. Bonds8

About CID 174095859

CID 174095859 (PubChem CID 174095859) has the molecular formula C24H21BF5N3O4 and a molecular weight of 521.25 g/mol.

Molecular Properties

Compound NameCID 174095859
PubChem CID174095859
Molecular FormulaC24H21BF5N3O4
Molecular Weight521.25 g/mol
Exact Mass521.15
IUPAC Name—
SMILES[B]C(=O)NC(=O)CCCN1Cc2cc(CNC(=O)C(F)(F)c3ccc(C)cc3C(F)(F)F)ccc2C1=O
InChIInChI=1S/C24H21BF5N3O4/c1-13-4-7-17(18(9-13)24(28,29)30)23(26,27)21(36)31-11-14-5-6-16-15(10-14)12-33(20(16)35)8-2-3-19(34)32-22(25)37/h4-7,9-10H,2-3,8,11-12H2,1H3,(H,31,36)(H,32,34,37)
InChIKeyDMYYDHXXWKUKHN-UHFFFAOYSA-N
XLogP3.56
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.25
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 174095859?
The IUPAC name of CID 174095859 (CID 174095859) is not available.
What is the SMILES notation for CID 174095859?
The canonical SMILES for CID 174095859 is [B]C(=O)NC(=O)CCCN1Cc2cc(CNC(=O)C(F)(F)c3ccc(C)cc3C(F)(F)F)ccc2C1=O.
What is the InChIKey of CID 174095859?
The InChIKey is DMYYDHXXWKUKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BF5N3O4/c1-13-4-7-17(18(9-13)24(28,29)30)23(26,27)21(36)31-11-14-5-6-16-15(10-14)12-33(20(16)35)8-2-3-19(34)32-22(25)37/h4-7,9-10H,2-3,8,11-12H2,1H3,(H,31,36)(H,32,34,37).
What are the key properties of CID 174095859?
CID 174095859 has a molecular weight of 521.25 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174095859 is sourced from PubChem (CID 174095859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).