CID 58424135

C23H22F3N3O4 — CID 58424135

IUPAC—
SMILESCN1C(=O)[C@@]2(C[C@@]3(CCCOC3)Oc3ccc(-c4cccc(OC(F)(F)F)c4)cc32)N=C1N
InChIInChI=1S/C23H22F3N3O4/c1-29-19(30)22(28-20(29)27)12-21(8-3-9-31-13-21)33-18-7-6-15(11-17(18)22)14-4-2-5-16(10-14)32-23(24,25)26/h2,4-7,10-11H,3,8-9,12-13H2,1H3,(H2,27,28)/t21-,22+/m1/s1
InChIKeyOVJHCQYDFISXAO-YADHBBJMSA-N
MW461.44 g/mol
LogP3.57
Rot. Bonds2

About CID 58424135

CID 58424135 (PubChem CID 58424135) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol.

Molecular Properties

Compound NameCID 58424135
PubChem CID58424135
Molecular FormulaC23H22F3N3O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC Name—
SMILESCN1C(=O)[C@@]2(C[C@@]3(CCCOC3)Oc3ccc(-c4cccc(OC(F)(F)F)c4)cc32)N=C1N
InChIInChI=1S/C23H22F3N3O4/c1-29-19(30)22(28-20(29)27)12-21(8-3-9-31-13-21)33-18-7-6-15(11-17(18)22)14-4-2-5-16(10-14)32-23(24,25)26/h2,4-7,10-11H,3,8-9,12-13H2,1H3,(H2,27,28)/t21-,22+/m1/s1
InChIKeyOVJHCQYDFISXAO-YADHBBJMSA-N
XLogP3.57
TPSA86.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 58424135?
The IUPAC name of CID 58424135 (CID 58424135) is not available.
What is the SMILES notation for CID 58424135?
The canonical SMILES for CID 58424135 is CN1C(=O)[C@@]2(C[C@@]3(CCCOC3)Oc3ccc(-c4cccc(OC(F)(F)F)c4)cc32)N=C1N.
What is the InChIKey of CID 58424135?
The InChIKey is OVJHCQYDFISXAO-YADHBBJMSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c1-29-19(30)22(28-20(29)27)12-21(8-3-9-31-13-21)33-18-7-6-15(11-17(18)22)14-4-2-5-16(10-14)32-23(24,25)26/h2,4-7,10-11H,3,8-9,12-13H2,1H3,(H2,27,28)/t21-,22+/m1/s1.
What are the key properties of CID 58424135?
CID 58424135 has a molecular weight of 461.44 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58424135 is sourced from PubChem (CID 58424135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).