CID 58197255

C24H25F3N2O2S — CID 58197255

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)N(CC(F)(F)F)C1=O
InChIInChI=1S/C24H25F3N2O2S/c1-31-18-8-10-22(11-9-18)13-17-7-6-16(5-4-15-2-3-15)12-19(17)24(22)20(30)29(21(32)28-24)14-23(25,26)27/h6-7,12,15,18H,2-3,8-11,13-14H2,1H3,(H,28,32)
InChIKeyOEGYBAKMBTVVHA-UHFFFAOYSA-N
MW462.54 g/mol
LogP4.05
Rot. Bonds2

About CID 58197255

CID 58197255 (PubChem CID 58197255) has the molecular formula C24H25F3N2O2S and a molecular weight of 462.54 g/mol.

Molecular Properties

Compound NameCID 58197255
PubChem CID58197255
Molecular FormulaC24H25F3N2O2S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)N(CC(F)(F)F)C1=O
InChIInChI=1S/C24H25F3N2O2S/c1-31-18-8-10-22(11-9-18)13-17-7-6-16(5-4-15-2-3-15)12-19(17)24(22)20(30)29(21(32)28-24)14-23(25,26)27/h6-7,12,15,18H,2-3,8-11,13-14H2,1H3,(H,28,32)
InChIKeyOEGYBAKMBTVVHA-UHFFFAOYSA-N
XLogP4.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58197255?
The IUPAC name of CID 58197255 (CID 58197255) is not available.
What is the SMILES notation for CID 58197255?
The canonical SMILES for CID 58197255 is COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)N(CC(F)(F)F)C1=O.
What is the InChIKey of CID 58197255?
The InChIKey is OEGYBAKMBTVVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O2S/c1-31-18-8-10-22(11-9-18)13-17-7-6-16(5-4-15-2-3-15)12-19(17)24(22)20(30)29(21(32)28-24)14-23(25,26)27/h6-7,12,15,18H,2-3,8-11,13-14H2,1H3,(H,28,32).
What are the key properties of CID 58197255?
CID 58197255 has a molecular weight of 462.54 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197255 is sourced from PubChem (CID 58197255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).