CID 163587332

C26H32F6IN4O3- — CID 163587332

IUPAC—
SMILESCC1=CCC(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C3)CC2)C[I-]N1
InChIInChI=1S/C26H32F6IN4O3/c1-15-2-3-17(11-33-36-15)24(40)8-6-19(7-9-24)37-13-18(14-37)35-22(38)12-34-23(39)20-10-16(25(27,28)29)4-5-21(20)26(30,31)32/h2,4-5,10,17-19,36,40H,3,6-9,11-14H2,1H3,(H,34,39)(H,35,38)/q-1
InChIKeyQWQKAHPGLOEQIL-UHFFFAOYSA-N
MW689.46 g/mol
LogP0.45
Rot. Bonds6

About CID 163587332

CID 163587332 (PubChem CID 163587332) has the molecular formula C26H32F6IN4O3- and a molecular weight of 689.46 g/mol.

Molecular Properties

Compound NameCID 163587332
PubChem CID163587332
Molecular FormulaC26H32F6IN4O3-
Molecular Weight689.46 g/mol
Exact Mass689.14
IUPAC Name—
SMILESCC1=CCC(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C3)CC2)C[I-]N1
InChIInChI=1S/C26H32F6IN4O3/c1-15-2-3-17(11-33-36-15)24(40)8-6-19(7-9-24)37-13-18(14-37)35-22(38)12-34-23(39)20-10-16(25(27,28)29)4-5-21(20)26(30,31)32/h2,4-5,10,17-19,36,40H,3,6-9,11-14H2,1H3,(H,34,39)(H,35,38)/q-1
InChIKeyQWQKAHPGLOEQIL-UHFFFAOYSA-N
XLogP0.45
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.46
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163587332?
The IUPAC name of CID 163587332 (CID 163587332) is not available.
What is the SMILES notation for CID 163587332?
The canonical SMILES for CID 163587332 is CC1=CCC(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C3)CC2)C[I-]N1.
What is the InChIKey of CID 163587332?
The InChIKey is QWQKAHPGLOEQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F6IN4O3/c1-15-2-3-17(11-33-36-15)24(40)8-6-19(7-9-24)37-13-18(14-37)35-22(38)12-34-23(39)20-10-16(25(27,28)29)4-5-21(20)26(30,31)32/h2,4-5,10,17-19,36,40H,3,6-9,11-14H2,1H3,(H,34,39)(H,35,38)/q-1.
What are the key properties of CID 163587332?
CID 163587332 has a molecular weight of 689.46 g/mol, XLogP of 0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163587332 is sourced from PubChem (CID 163587332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).