CID 58423763

C22H20F3N3O3 — CID 58423763

IUPAC—
SMILESCN1C(=O)C2(CC3(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)
InChIKeyUDPXCOUYLZPTSM-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.08
Rot. Bonds1

About CID 58423763

CID 58423763 (PubChem CID 58423763) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol.

Molecular Properties

Compound NameCID 58423763
PubChem CID58423763
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name—
SMILESCN1C(=O)C2(CC3(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)
InChIKeyUDPXCOUYLZPTSM-UHFFFAOYSA-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 58423763?
The IUPAC name of CID 58423763 (CID 58423763) is not available.
What is the SMILES notation for CID 58423763?
The canonical SMILES for CID 58423763 is CN1C(=O)C2(CC3(CCCOC3)Oc3ccc(-c4cc(F)cc(F)c4F)cc32)N=C1N.
What is the InChIKey of CID 58423763?
The InChIKey is UDPXCOUYLZPTSM-UHFFFAOYSA-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).
What are the key properties of CID 58423763?
CID 58423763 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 58423763 is sourced from PubChem (CID 58423763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).