CID 58197866

C28H26F3N3O — CID 58197866

IUPAC—
SMILESCN1OC2(N=C1N)c1cc(-c3cccc(C(F)(F)F)c3)ccc1CC21CCc2ccccc2CC1
InChIInChI=1S/C28H26F3N3O/c1-34-25(32)33-27(35-34)24-16-21(20-7-4-8-23(15-20)28(29,30)31)9-10-22(24)17-26(27)13-11-18-5-2-3-6-19(18)12-14-26/h2-10,15-16H,11-14,17H2,1H3,(H2,32,33)
InChIKeyJOGOSFOJKKSAFL-UHFFFAOYSA-N
MW477.53 g/mol
LogP5.84
Rot. Bonds1

About CID 58197866

CID 58197866 (PubChem CID 58197866) has the molecular formula C28H26F3N3O and a molecular weight of 477.53 g/mol.

Molecular Properties

Compound NameCID 58197866
PubChem CID58197866
Molecular FormulaC28H26F3N3O
Molecular Weight477.53 g/mol
Exact Mass477.20
IUPAC Name—
SMILESCN1OC2(N=C1N)c1cc(-c3cccc(C(F)(F)F)c3)ccc1CC21CCc2ccccc2CC1
InChIInChI=1S/C28H26F3N3O/c1-34-25(32)33-27(35-34)24-16-21(20-7-4-8-23(15-20)28(29,30)31)9-10-22(24)17-26(27)13-11-18-5-2-3-6-19(18)12-14-26/h2-10,15-16H,11-14,17H2,1H3,(H2,32,33)
InChIKeyJOGOSFOJKKSAFL-UHFFFAOYSA-N
XLogP5.84
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 58197866?
The IUPAC name of CID 58197866 (CID 58197866) is not available.
What is the SMILES notation for CID 58197866?
The canonical SMILES for CID 58197866 is CN1OC2(N=C1N)c1cc(-c3cccc(C(F)(F)F)c3)ccc1CC21CCc2ccccc2CC1.
What is the InChIKey of CID 58197866?
The InChIKey is JOGOSFOJKKSAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O/c1-34-25(32)33-27(35-34)24-16-21(20-7-4-8-23(15-20)28(29,30)31)9-10-22(24)17-26(27)13-11-18-5-2-3-6-19(18)12-14-26/h2-10,15-16H,11-14,17H2,1H3,(H2,32,33).
What are the key properties of CID 58197866?
CID 58197866 has a molecular weight of 477.53 g/mol, XLogP of 5.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197866 is sourced from PubChem (CID 58197866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).