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

C24H25F3N2O2S — CID 22498491

IUPAC2-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESC=C(C(=O)NCCCN1CCCC1=O)c1ccc(Sc2ccccc2C)c(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N2O2S/c1-16-7-3-4-8-20(16)32-21-11-10-18(15-19(21)24(25,26)27)17(2)23(31)28-12-6-14-29-13-5-9-22(29)30/h3-4,7-8,10-11,15H,2,5-6,9,12-14H2,1H3,(H,28,31)
InChIKeyGTKQOCBWINTEEK-UHFFFAOYSA-N
MW462.54 g/mol
LogP5.31
Rot. Bonds8

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

2-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 22498491) has the molecular formula C24H25F3N2O2S and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name2-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID22498491
Molecular FormulaC24H25F3N2O2S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC Name2-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESC=C(C(=O)NCCCN1CCCC1=O)c1ccc(Sc2ccccc2C)c(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N2O2S/c1-16-7-3-4-8-20(16)32-21-11-10-18(15-19(21)24(25,26)27)17(2)23(31)28-12-6-14-29-13-5-9-22(29)30/h3-4,7-8,10-11,15H,2,5-6,9,12-14H2,1H3,(H,28,31)
InChIKeyGTKQOCBWINTEEK-UHFFFAOYSA-N
XLogP5.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 55.31
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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Related Compounds

2-(2,5-dimethylphenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 35499280
N-[3-(2-oxopyrrolidin-1-yl)propyl]-N'-phenyloxamide
CID 7541598
2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 87973807
4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 71224768
1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2373826
5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-3-carboxamide
CID 2225281
2-methyl-N-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]benzamide
CID 46522177
N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-phenylbenzamide
CID 4787941
N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-bis(trifluoromethyl)benzamide
CID 78777407
2-(2-chlorophenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 35498934
4-(2-oxopyrrolidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]butanamide
CID 99926183
N'-tert-butyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 45000134

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of 2-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 22498491) is 2-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for 2-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for 2-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is C=C(C(=O)NCCCN1CCCC1=O)c1ccc(Sc2ccccc2C)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is GTKQOCBWINTEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O2S/c1-16-7-3-4-8-20(16)32-21-11-10-18(15-19(21)24(25,26)27)17(2)23(31)28-12-6-14-29-13-5-9-22(29)30/h3-4,7-8,10-11,15H,2,5-6,9,12-14H2,1H3,(H,28,31).
What are the key properties of 2-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
2-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 462.54 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 22498491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).