CID 58424346

C22H20F3N3O3 — CID 58424346

IUPAC—
SMILESCN1C(=O)[C@@]2(C[C@]3(CCCOC3)Oc3ccc(-c4cc(F)cc(F)c4F)cc32)N=C1N
InChIInChI=1S/C22H20F3N3O3/c1-28-19(29)22(27-20(28)26)10-21(5-2-6-30-11-21)31-17-4-3-12(7-15(17)22)14-8-13(23)9-16(24)18(14)25/h3-4,7-9H,2,5-6,10-11H2,1H3,(H2,26,27)/t21-,22-/m0/s1
InChIKeyUDPXCOUYLZPTSM-VXKWHMMOSA-N
MW431.41 g/mol
LogP3.08
Rot. Bonds1

About CID 58424346

CID 58424346 (PubChem CID 58424346) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol.

Molecular Properties

Compound NameCID 58424346
PubChem CID58424346
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name—
SMILESCN1C(=O)[C@@]2(C[C@]3(CCCOC3)Oc3ccc(-c4cc(F)cc(F)c4F)cc32)N=C1N
InChIInChI=1S/C22H20F3N3O3/c1-28-19(29)22(27-20(28)26)10-21(5-2-6-30-11-21)31-17-4-3-12(7-15(17)22)14-8-13(23)9-16(24)18(14)25/h3-4,7-9H,2,5-6,10-11H2,1H3,(H2,26,27)/t21-,22-/m0/s1
InChIKeyUDPXCOUYLZPTSM-VXKWHMMOSA-N
XLogP3.08
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58424346?
The IUPAC name of CID 58424346 (CID 58424346) is not available.
What is the SMILES notation for CID 58424346?
The canonical SMILES for CID 58424346 is CN1C(=O)[C@@]2(C[C@]3(CCCOC3)Oc3ccc(-c4cc(F)cc(F)c4F)cc32)N=C1N.
What is the InChIKey of CID 58424346?
The InChIKey is UDPXCOUYLZPTSM-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-28-19(29)22(27-20(28)26)10-21(5-2-6-30-11-21)31-17-4-3-12(7-15(17)22)14-8-13(23)9-16(24)18(14)25/h3-4,7-9H,2,5-6,10-11H2,1H3,(H2,26,27)/t21-,22-/m0/s1.
What are the key properties of CID 58424346?
CID 58424346 has a molecular weight of 431.41 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58424346 is sourced from PubChem (CID 58424346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).