CID 58197029

C28H26F3N3O2 — CID 58197029

IUPAC—
SMILESCN1OC2(N=C1N)c1cc(-c3cccc(OC(F)(F)F)c3)ccc1CC21CCc2ccccc2CC1
InChIInChI=1S/C28H26F3N3O2/c1-34-25(32)33-27(36-34)24-16-21(20-7-4-8-23(15-20)35-28(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)
InChIKeySEJLBMNPGJWZKM-UHFFFAOYSA-N
MW493.53 g/mol
LogP5.72
Rot. Bonds2

About CID 58197029

CID 58197029 (PubChem CID 58197029) has the molecular formula C28H26F3N3O2 and a molecular weight of 493.53 g/mol.

Molecular Properties

Compound NameCID 58197029
PubChem CID58197029
Molecular FormulaC28H26F3N3O2
Molecular Weight493.53 g/mol
Exact Mass493.20
IUPAC Name—
SMILESCN1OC2(N=C1N)c1cc(-c3cccc(OC(F)(F)F)c3)ccc1CC21CCc2ccccc2CC1
InChIInChI=1S/C28H26F3N3O2/c1-34-25(32)33-27(36-34)24-16-21(20-7-4-8-23(15-20)35-28(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)
InChIKeySEJLBMNPGJWZKM-UHFFFAOYSA-N
XLogP5.72
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 58197029?
The IUPAC name of CID 58197029 (CID 58197029) is not available.
What is the SMILES notation for CID 58197029?
The canonical SMILES for CID 58197029 is CN1OC2(N=C1N)c1cc(-c3cccc(OC(F)(F)F)c3)ccc1CC21CCc2ccccc2CC1.
What is the InChIKey of CID 58197029?
The InChIKey is SEJLBMNPGJWZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O2/c1-34-25(32)33-27(36-34)24-16-21(20-7-4-8-23(15-20)35-28(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 58197029?
CID 58197029 has a molecular weight of 493.53 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197029 is sourced from PubChem (CID 58197029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).