3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C23H22F4N2O2S — CID 76585383

IUPAC3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Sc2ccc(F)cc2)cc1C(F)(F)F)NCCCN1CCCC1=O
InChIInChI=1S/C23H22F4N2O2S/c24-17-6-9-18(10-7-17)32-19-8-4-16(20(15-19)23(25,26)27)5-11-21(30)28-12-2-14-29-13-1-3-22(29)31/h4-11,15H,1-3,12-14H2,(H,28,30)
InChIKeyMWMHQCYXJKEUHC-UHFFFAOYSA-N
MW466.50 g/mol
LogP5.14
Rot. Bonds8

About 3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 76585383) has the molecular formula C23H22F4N2O2S and a molecular weight of 466.50 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID76585383
Molecular FormulaC23H22F4N2O2S
Molecular Weight466.50 g/mol
Exact Mass466.13
IUPAC Name3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Sc2ccc(F)cc2)cc1C(F)(F)F)NCCCN1CCCC1=O
InChIInChI=1S/C23H22F4N2O2S/c24-17-6-9-18(10-7-17)32-19-8-4-16(20(15-19)23(25,26)27)5-11-21(30)28-12-2-14-29-13-1-3-22(29)31/h4-11,15H,1-3,12-14H2,(H,28,30)
InChIKeyMWMHQCYXJKEUHC-UHFFFAOYSA-N
XLogP5.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of 3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 76585383) is 3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for 3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is O=C(C=Cc1ccc(Sc2ccc(F)cc2)cc1C(F)(F)F)NCCCN1CCCC1=O.
What is the InChIKey of 3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is MWMHQCYXJKEUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O2S/c24-17-6-9-18(10-7-17)32-19-8-4-16(20(15-19)23(25,26)27)5-11-21(30)28-12-2-14-29-13-1-3-22(29)31/h4-11,15H,1-3,12-14H2,(H,28,30).
What are the key properties of 3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 466.50 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 76585383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).