CID 172954014

C22H26F3IN5O2- — CID 172954014

IUPAC—
SMILESCCCC/C(=N\OCC1=C(C)C[I-]CC=C1n1nnn(C)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H26F3IN5O2/c1-4-5-9-19(16-7-6-8-17(12-16)22(23,24)25)27-33-14-18-15(2)13-26-11-10-20(18)31-21(32)30(3)28-29-31/h6-8,10,12H,4-5,9,11,13-14H2,1-3H3/q-1/b27-19+
InChIKeyVQOIYXLTYQNGDL-ZXVVBBHZSA-N
MW576.38 g/mol
LogP0.87
Rot. Bonds8

About CID 172954014

CID 172954014 (PubChem CID 172954014) has the molecular formula C22H26F3IN5O2- and a molecular weight of 576.38 g/mol.

Molecular Properties

Compound NameCID 172954014
PubChem CID172954014
Molecular FormulaC22H26F3IN5O2-
Molecular Weight576.38 g/mol
Exact Mass576.11
IUPAC Name—
SMILESCCCC/C(=N\OCC1=C(C)C[I-]CC=C1n1nnn(C)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H26F3IN5O2/c1-4-5-9-19(16-7-6-8-17(12-16)22(23,24)25)27-33-14-18-15(2)13-26-11-10-20(18)31-21(32)30(3)28-29-31/h6-8,10,12H,4-5,9,11,13-14H2,1-3H3/q-1/b27-19+
InChIKeyVQOIYXLTYQNGDL-ZXVVBBHZSA-N
XLogP0.87
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.38
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172954014?
The IUPAC name of CID 172954014 (CID 172954014) is not available.
What is the SMILES notation for CID 172954014?
The canonical SMILES for CID 172954014 is CCCC/C(=N\OCC1=C(C)C[I-]CC=C1n1nnn(C)c1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of CID 172954014?
The InChIKey is VQOIYXLTYQNGDL-ZXVVBBHZSA-N. The full InChI is InChI=1S/C22H26F3IN5O2/c1-4-5-9-19(16-7-6-8-17(12-16)22(23,24)25)27-33-14-18-15(2)13-26-11-10-20(18)31-21(32)30(3)28-29-31/h6-8,10,12H,4-5,9,11,13-14H2,1-3H3/q-1/b27-19+.
What are the key properties of CID 172954014?
CID 172954014 has a molecular weight of 576.38 g/mol, XLogP of 0.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172954014 is sourced from PubChem (CID 172954014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).