CID 156649496

C22H20BF3N2O2S — CID 156649496

IUPAC—
SMILES[B]C1(c2cncs2)c2ccccc2CCN1CC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20BF3N2O2S/c23-21(20-11-27-14-31-20)19-4-2-1-3-15(19)9-10-28(21)12-17(29)13-30-18-7-5-16(6-8-18)22(24,25)26/h1-8,11,14,17,29H,9-10,12-13H2
InChIKeyVQLMTWWANVUAMO-UHFFFAOYSA-N
MW444.29 g/mol
LogP3.83
Rot. Bonds6

About CID 156649496

CID 156649496 (PubChem CID 156649496) has the molecular formula C22H20BF3N2O2S and a molecular weight of 444.29 g/mol.

Molecular Properties

Compound NameCID 156649496
PubChem CID156649496
Molecular FormulaC22H20BF3N2O2S
Molecular Weight444.29 g/mol
Exact Mass444.13
IUPAC Name—
SMILES[B]C1(c2cncs2)c2ccccc2CCN1CC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20BF3N2O2S/c23-21(20-11-27-14-31-20)19-4-2-1-3-15(19)9-10-28(21)12-17(29)13-30-18-7-5-16(6-8-18)22(24,25)26/h1-8,11,14,17,29H,9-10,12-13H2
InChIKeyVQLMTWWANVUAMO-UHFFFAOYSA-N
XLogP3.83
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 156649496?
The IUPAC name of CID 156649496 (CID 156649496) is not available.
What is the SMILES notation for CID 156649496?
The canonical SMILES for CID 156649496 is [B]C1(c2cncs2)c2ccccc2CCN1CC(O)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of CID 156649496?
The InChIKey is VQLMTWWANVUAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BF3N2O2S/c23-21(20-11-27-14-31-20)19-4-2-1-3-15(19)9-10-28(21)12-17(29)13-30-18-7-5-16(6-8-18)22(24,25)26/h1-8,11,14,17,29H,9-10,12-13H2.
What are the key properties of CID 156649496?
CID 156649496 has a molecular weight of 444.29 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156649496 is sourced from PubChem (CID 156649496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).