CID 156749545

C26H32B2F3N5O2 — CID 156749545

IUPAC—
SMILES[B]C([B])(c1ccccc1)N1CCC(CCOC(=O)N2C(C)CN(c3cnc(C(F)(F)F)cn3)C[C@H]2C)CC1
InChIInChI=1S/C26H32B2F3N5O2/c1-18-16-34(23-15-32-22(14-33-23)26(29,30)31)17-19(2)36(18)24(37)38-13-10-20-8-11-35(12-9-20)25(27,28)21-6-4-3-5-7-21/h3-7,14-15,18-20H,8-13,16-17H2,1-2H3/t18-,19?/m1/s1
InChIKeyXFWHKPYPCCEDCO-MRTLOADZSA-N
MW525.19 g/mol
LogP3.78
Rot. Bonds6

About CID 156749545

CID 156749545 (PubChem CID 156749545) has the molecular formula C26H32B2F3N5O2 and a molecular weight of 525.19 g/mol.

Molecular Properties

Compound NameCID 156749545
PubChem CID156749545
Molecular FormulaC26H32B2F3N5O2
Molecular Weight525.19 g/mol
Exact Mass525.27
IUPAC Name—
SMILES[B]C([B])(c1ccccc1)N1CCC(CCOC(=O)N2C(C)CN(c3cnc(C(F)(F)F)cn3)C[C@H]2C)CC1
InChIInChI=1S/C26H32B2F3N5O2/c1-18-16-34(23-15-32-22(14-33-23)26(29,30)31)17-19(2)36(18)24(37)38-13-10-20-8-11-35(12-9-20)25(27,28)21-6-4-3-5-7-21/h3-7,14-15,18-20H,8-13,16-17H2,1-2H3/t18-,19?/m1/s1
InChIKeyXFWHKPYPCCEDCO-MRTLOADZSA-N
XLogP3.78
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.19
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 156749545?
The IUPAC name of CID 156749545 (CID 156749545) is not available.
What is the SMILES notation for CID 156749545?
The canonical SMILES for CID 156749545 is [B]C([B])(c1ccccc1)N1CCC(CCOC(=O)N2C(C)CN(c3cnc(C(F)(F)F)cn3)C[C@H]2C)CC1.
What is the InChIKey of CID 156749545?
The InChIKey is XFWHKPYPCCEDCO-MRTLOADZSA-N. The full InChI is InChI=1S/C26H32B2F3N5O2/c1-18-16-34(23-15-32-22(14-33-23)26(29,30)31)17-19(2)36(18)24(37)38-13-10-20-8-11-35(12-9-20)25(27,28)21-6-4-3-5-7-21/h3-7,14-15,18-20H,8-13,16-17H2,1-2H3/t18-,19?/m1/s1.
What are the key properties of CID 156749545?
CID 156749545 has a molecular weight of 525.19 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156749545 is sourced from PubChem (CID 156749545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).