CID 88903024

C25H27F2N3OS — CID 88903024

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)N2CC(F)(F)CN=C21
InChIInChI=1S/C25H27F2N3OS/c1-31-19-8-10-23(11-9-19)13-18-7-6-17(5-4-16-2-3-16)12-20(18)25(23)21-28-14-24(26,27)15-30(21)22(32)29-25/h6-7,12,16,19H,2-3,8-11,13-15H2,1H3,(H,29,32)
InChIKeyIWDQIDLEWOHXMM-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.01
Rot. Bonds1

About CID 88903024

CID 88903024 (PubChem CID 88903024) has the molecular formula C25H27F2N3OS and a molecular weight of 455.57 g/mol.

Molecular Properties

Compound NameCID 88903024
PubChem CID88903024
Molecular FormulaC25H27F2N3OS
Molecular Weight455.57 g/mol
Exact Mass455.18
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)N2CC(F)(F)CN=C21
InChIInChI=1S/C25H27F2N3OS/c1-31-19-8-10-23(11-9-19)13-18-7-6-17(5-4-16-2-3-16)12-20(18)25(23)21-28-14-24(26,27)15-30(21)22(32)29-25/h6-7,12,16,19H,2-3,8-11,13-15H2,1H3,(H,29,32)
InChIKeyIWDQIDLEWOHXMM-UHFFFAOYSA-N
XLogP4.01
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.01
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'}

Analyze CID 88903024 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 58197255
CID 58197255
CID 70221112
CID 70221112
CID 138750418
CID 138750418
CID 90287656
CID 90287656
CID 58198115
CID 58198115
CID 58197600
CID 58197600
CID 76722202
CID 76722202
CID 88955622
CID 88955622
CID 53375145
CID 53375145
CID 58198326
CID 58198326
CID 161255378
CID 161255378
CID 58197992
CID 58197992

Frequently Asked Questions

What is the IUPAC name of CID 88903024?
The IUPAC name of CID 88903024 (CID 88903024) is not available.
What is the SMILES notation for CID 88903024?
The canonical SMILES for CID 88903024 is COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)N2CC(F)(F)CN=C21.
What is the InChIKey of CID 88903024?
The InChIKey is IWDQIDLEWOHXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3OS/c1-31-19-8-10-23(11-9-19)13-18-7-6-17(5-4-16-2-3-16)12-20(18)25(23)21-28-14-24(26,27)15-30(21)22(32)29-25/h6-7,12,16,19H,2-3,8-11,13-15H2,1H3,(H,29,32).
What are the key properties of CID 88903024?
CID 88903024 has a molecular weight of 455.57 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88903024 is sourced from PubChem (CID 88903024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).