CID 163266902

C22H22F3N3OSSi — CID 163266902

IUPAC—
SMILESCc1ccsc1C(=O)N[C@H]1CC[C@@H](Nc2cc(C(F)(F)F)nc3ccccc23)CC[Si]1
InChIInChI=1S/C22H22F3N3OSSi/c1-13-8-10-30-20(13)21(29)28-19-7-6-14(9-11-31-19)26-17-12-18(22(23,24)25)27-16-5-3-2-4-15(16)17/h2-5,8,10,12,14,19H,6-7,9,11H2,1H3,(H,26,27)(H,28,29)/t14-,19-/m1/s1
InChIKeyREHROPREZGMZDN-AUUYWEPGSA-N
MW461.59 g/mol
LogP5.47
Rot. Bonds4

About CID 163266902

CID 163266902 (PubChem CID 163266902) has the molecular formula C22H22F3N3OSSi and a molecular weight of 461.59 g/mol.

Molecular Properties

Compound NameCID 163266902
PubChem CID163266902
Molecular FormulaC22H22F3N3OSSi
Molecular Weight461.59 g/mol
Exact Mass461.12
IUPAC Name—
SMILESCc1ccsc1C(=O)N[C@H]1CC[C@@H](Nc2cc(C(F)(F)F)nc3ccccc23)CC[Si]1
InChIInChI=1S/C22H22F3N3OSSi/c1-13-8-10-30-20(13)21(29)28-19-7-6-14(9-11-31-19)26-17-12-18(22(23,24)25)27-16-5-3-2-4-15(16)17/h2-5,8,10,12,14,19H,6-7,9,11H2,1H3,(H,26,27)(H,28,29)/t14-,19-/m1/s1
InChIKeyREHROPREZGMZDN-AUUYWEPGSA-N
XLogP5.47
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.47
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 163266902?
The IUPAC name of CID 163266902 (CID 163266902) is not available.
What is the SMILES notation for CID 163266902?
The canonical SMILES for CID 163266902 is Cc1ccsc1C(=O)N[C@H]1CC[C@@H](Nc2cc(C(F)(F)F)nc3ccccc23)CC[Si]1.
What is the InChIKey of CID 163266902?
The InChIKey is REHROPREZGMZDN-AUUYWEPGSA-N. The full InChI is InChI=1S/C22H22F3N3OSSi/c1-13-8-10-30-20(13)21(29)28-19-7-6-14(9-11-31-19)26-17-12-18(22(23,24)25)27-16-5-3-2-4-15(16)17/h2-5,8,10,12,14,19H,6-7,9,11H2,1H3,(H,26,27)(H,28,29)/t14-,19-/m1/s1.
What are the key properties of CID 163266902?
CID 163266902 has a molecular weight of 461.59 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163266902 is sourced from PubChem (CID 163266902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).