CID 166078861

C23H19F3N6O+ — CID 166078861

IUPAC—
SMILESC[N+]1=CN=N[C]1[C@H](c1cc(C#N)cc(-n2cc3c(C(F)(F)F)cccn3c2=O)c1)C1CCC1
InChIInChI=1S/C23H19F3N6O/c1-30-13-28-29-21(30)20(15-4-2-5-15)16-8-14(11-27)9-17(10-16)32-12-19-18(23(24,25)26)6-3-7-31(19)22(32)33/h3,6-10,12-13,15,20H,2,4-5H2,1H3/q+1/t20-/m0/s1
InChIKeyVDKQQNHOHQFLKH-FQEVSTJZSA-N
MW452.44 g/mol
LogP4.49
Rot. Bonds4

About CID 166078861

CID 166078861 (PubChem CID 166078861) has the molecular formula C23H19F3N6O+ and a molecular weight of 452.44 g/mol.

Molecular Properties

Compound NameCID 166078861
PubChem CID166078861
Molecular FormulaC23H19F3N6O+
Molecular Weight452.44 g/mol
Exact Mass452.16
IUPAC Name—
SMILESC[N+]1=CN=N[C]1[C@H](c1cc(C#N)cc(-n2cc3c(C(F)(F)F)cccn3c2=O)c1)C1CCC1
InChIInChI=1S/C23H19F3N6O/c1-30-13-28-29-21(30)20(15-4-2-5-15)16-8-14(11-27)9-17(10-16)32-12-19-18(23(24,25)26)6-3-7-31(19)22(32)33/h3,6-10,12-13,15,20H,2,4-5H2,1H3/q+1/t20-/m0/s1
InChIKeyVDKQQNHOHQFLKH-FQEVSTJZSA-N
XLogP4.49
TPSA77.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166078861?
The IUPAC name of CID 166078861 (CID 166078861) is not available.
What is the SMILES notation for CID 166078861?
The canonical SMILES for CID 166078861 is C[N+]1=CN=N[C]1[C@H](c1cc(C#N)cc(-n2cc3c(C(F)(F)F)cccn3c2=O)c1)C1CCC1.
What is the InChIKey of CID 166078861?
The InChIKey is VDKQQNHOHQFLKH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H19F3N6O/c1-30-13-28-29-21(30)20(15-4-2-5-15)16-8-14(11-27)9-17(10-16)32-12-19-18(23(24,25)26)6-3-7-31(19)22(32)33/h3,6-10,12-13,15,20H,2,4-5H2,1H3/q+1/t20-/m0/s1.
What are the key properties of CID 166078861?
CID 166078861 has a molecular weight of 452.44 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166078861 is sourced from PubChem (CID 166078861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).