CID 178151592

C23H26B3ClF3N5O3 — CID 178151592

IUPAC—
SMILESCCC.[B]C([B])([B])n1cc(C(F)(F)F)nc1-c1ccc(CNc2nc(Cl)ncc2OC)c(OC(C)CO)c1
InChIInChI=1S/C20H18B3ClF3N5O3.C3H8/c1-10(9-33)35-13-5-11(17-30-15(19(25,26)27)8-32(17)20(21,22)23)3-4-12(13)6-28-16-14(34-2)7-29-18(24)31-16;1-3-2/h3-5,7-8,10,33H,6,9H2,1-2H3,(H,28,29,31);3H2,1-2H3
InChIKeyUMMNTBZWCKHGQP-UHFFFAOYSA-N
MW545.38 g/mol
LogP3.88
Rot. Bonds9

About CID 178151592

CID 178151592 (PubChem CID 178151592) has the molecular formula C23H26B3ClF3N5O3 and a molecular weight of 545.38 g/mol.

Molecular Properties

Compound NameCID 178151592
PubChem CID178151592
Molecular FormulaC23H26B3ClF3N5O3
Molecular Weight545.38 g/mol
Exact Mass545.20
IUPAC Name—
SMILESCCC.[B]C([B])([B])n1cc(C(F)(F)F)nc1-c1ccc(CNc2nc(Cl)ncc2OC)c(OC(C)CO)c1
InChIInChI=1S/C20H18B3ClF3N5O3.C3H8/c1-10(9-33)35-13-5-11(17-30-15(19(25,26)27)8-32(17)20(21,22)23)3-4-12(13)6-28-16-14(34-2)7-29-18(24)31-16;1-3-2/h3-5,7-8,10,33H,6,9H2,1-2H3,(H,28,29,31);3H2,1-2H3
InChIKeyUMMNTBZWCKHGQP-UHFFFAOYSA-N
XLogP3.88
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.38
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 178151592?
The IUPAC name of CID 178151592 (CID 178151592) is not available.
What is the SMILES notation for CID 178151592?
The canonical SMILES for CID 178151592 is CCC.[B]C([B])([B])n1cc(C(F)(F)F)nc1-c1ccc(CNc2nc(Cl)ncc2OC)c(OC(C)CO)c1.
What is the InChIKey of CID 178151592?
The InChIKey is UMMNTBZWCKHGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18B3ClF3N5O3.C3H8/c1-10(9-33)35-13-5-11(17-30-15(19(25,26)27)8-32(17)20(21,22)23)3-4-12(13)6-28-16-14(34-2)7-29-18(24)31-16;1-3-2/h3-5,7-8,10,33H,6,9H2,1-2H3,(H,28,29,31);3H2,1-2H3.
What are the key properties of CID 178151592?
CID 178151592 has a molecular weight of 545.38 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178151592 is sourced from PubChem (CID 178151592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).