O-butyl 1-(3,3-dimethyl-2-oxopentanoyl)-4,4-bis(4-fluorophenyl)pyrrolidine-2-carbothioate

C28H33F2NO3S — CID 54170115

IUPACO-butyl 1-(3,3-dimethyl-2-oxopentanoyl)-4,4-bis(4-fluorophenyl)pyrrolidine-2-carbothioate
SMILESCCCCOC(=S)C1CC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C28H33F2NO3S/c1-5-7-16-34-26(35)23-17-28(19-8-12-21(29)13-9-19,20-10-14-22(30)15-11-20)18-31(23)25(33)24(32)27(3,4)6-2/h8-15,23H,5-7,16-18H2,1-4H3
InChIKeyOUKLFTXDPJMPKP-UHFFFAOYSA-N
MW501.64 g/mol
LogP6.00
Rot. Bonds9

About O-butyl 1-(3,3-dimethyl-2-oxopentanoyl)-4,4-bis(4-fluorophenyl)pyrrolidine-2-carbothioate

O-butyl 1-(3,3-dimethyl-2-oxopentanoyl)-4,4-bis(4-fluorophenyl)pyrrolidine-2-carbothioate (PubChem CID 54170115) has the molecular formula C28H33F2NO3S and a molecular weight of 501.64 g/mol. Its IUPAC name is O-butyl 1-(3,3-dimethyl-2-oxopentanoyl)-4,4-bis(4-fluorophenyl)pyrrolidine-2-carbothioate.

Molecular Properties

Compound NameO-butyl 1-(3,3-dimethyl-2-oxopentanoyl)-4,4-bis(4-fluorophenyl)pyrrolidine-2-carbothioate
PubChem CID54170115
Molecular FormulaC28H33F2NO3S
Molecular Weight501.64 g/mol
Exact Mass501.21
IUPAC NameO-butyl 1-(3,3-dimethyl-2-oxopentanoyl)-4,4-bis(4-fluorophenyl)pyrrolidine-2-carbothioate
SMILESCCCCOC(=S)C1CC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C28H33F2NO3S/c1-5-7-16-34-26(35)23-17-28(19-8-12-21(29)13-9-19,20-10-14-22(30)15-11-20)18-31(23)25(33)24(32)27(3,4)6-2/h8-15,23H,5-7,16-18H2,1-4H3
InChIKeyOUKLFTXDPJMPKP-UHFFFAOYSA-N
XLogP6.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.64
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-butyl 1-(3,3-dimethyl-2-oxopentanoyl)-4,4-bis(4-fluorophenyl)pyrrolidine-2-carbothioate 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

O-[4,4-bis(4-fluorophenyl)butyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 10207273
O-propyl 1-(3,3-dimethyl-2-oxopentanoyl)-3-(3-fluorophenyl)piperidine-2-carbothioate
CID 53680799
O-[3-(2-fluorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
CID 53863173
O-[3-(3-fluorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
CID 53976379
O-propyl 1-(3,3-dimethyl-2-oxopentanoyl)-3-(2-fluorophenyl)piperidine-2-carbothioate
CID 54264184
O-propyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)-2-phenyl-3-(trifluoromethyl)pyrrolidine-2-carbothioate
CID 57028491
O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbothioate
CID 57047861
O-[3-[4-(trifluoromethyl)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57051907
O-[3-[3-(trifluoromethyl)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57060456
O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(3-fluorophenyl)pyrrolidine-2-carbothioate
CID 57085218
O-[3-(2-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57088002
O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carbothioate
CID 57090668

Frequently Asked Questions

What is the IUPAC name of O-butyl 1-(3,3-dimethyl-2-oxopentanoyl)-4,4-bis(4-fluorophenyl)pyrrolidine-2-carbothioate?
The IUPAC name of O-butyl 1-(3,3-dimethyl-2-oxopentanoyl)-4,4-bis(4-fluorophenyl)pyrrolidine-2-carbothioate (CID 54170115) is O-butyl 1-(3,3-dimethyl-2-oxopentanoyl)-4,4-bis(4-fluorophenyl)pyrrolidine-2-carbothioate.
What is the SMILES notation for O-butyl 1-(3,3-dimethyl-2-oxopentanoyl)-4,4-bis(4-fluorophenyl)pyrrolidine-2-carbothioate?
The canonical SMILES for O-butyl 1-(3,3-dimethyl-2-oxopentanoyl)-4,4-bis(4-fluorophenyl)pyrrolidine-2-carbothioate is CCCCOC(=S)C1CC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C(=O)C(=O)C(C)(C)CC.
What is the InChIKey of O-butyl 1-(3,3-dimethyl-2-oxopentanoyl)-4,4-bis(4-fluorophenyl)pyrrolidine-2-carbothioate?
The InChIKey is OUKLFTXDPJMPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2NO3S/c1-5-7-16-34-26(35)23-17-28(19-8-12-21(29)13-9-19,20-10-14-22(30)15-11-20)18-31(23)25(33)24(32)27(3,4)6-2/h8-15,23H,5-7,16-18H2,1-4H3.
What are the key properties of O-butyl 1-(3,3-dimethyl-2-oxopentanoyl)-4,4-bis(4-fluorophenyl)pyrrolidine-2-carbothioate?
O-butyl 1-(3,3-dimethyl-2-oxopentanoyl)-4,4-bis(4-fluorophenyl)pyrrolidine-2-carbothioate has a molecular weight of 501.64 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-butyl 1-(3,3-dimethyl-2-oxopentanoyl)-4,4-bis(4-fluorophenyl)pyrrolidine-2-carbothioate is sourced from PubChem (CID 54170115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).