N-pyrrolidin-3-yl-N-[4-(trifluoromethylsulfanyl)phenyl]but-2-enamide

C15H17F3N2OS — CID 54486985

IUPACN-pyrrolidin-3-yl-N-[4-(trifluoromethylsulfanyl)phenyl]but-2-enamide
SMILESCC=CC(=O)N(c1ccc(SC(F)(F)F)cc1)C1CCNC1
InChIInChI=1S/C15H17F3N2OS/c1-2-3-14(21)20(12-8-9-19-10-12)11-4-6-13(7-5-11)22-15(16,17)18/h2-7,12,19H,8-10H2,1H3
InChIKeyXSZUYGMHSZNIJQ-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.57
Rot. Bonds4

About N-pyrrolidin-3-yl-N-[4-(trifluoromethylsulfanyl)phenyl]but-2-enamide

N-pyrrolidin-3-yl-N-[4-(trifluoromethylsulfanyl)phenyl]but-2-enamide (PubChem CID 54486985) has the molecular formula C15H17F3N2OS and a molecular weight of 330.38 g/mol. Its IUPAC name is N-pyrrolidin-3-yl-N-[4-(trifluoromethylsulfanyl)phenyl]but-2-enamide.

Molecular Properties

Compound NameN-pyrrolidin-3-yl-N-[4-(trifluoromethylsulfanyl)phenyl]but-2-enamide
PubChem CID54486985
Molecular FormulaC15H17F3N2OS
Molecular Weight330.38 g/mol
Exact Mass330.10
IUPAC NameN-pyrrolidin-3-yl-N-[4-(trifluoromethylsulfanyl)phenyl]but-2-enamide
SMILESCC=CC(=O)N(c1ccc(SC(F)(F)F)cc1)C1CCNC1
InChIInChI=1S/C15H17F3N2OS/c1-2-3-14(21)20(12-8-9-19-10-12)11-4-6-13(7-5-11)22-15(16,17)18/h2-7,12,19H,8-10H2,1H3
InChIKeyXSZUYGMHSZNIJQ-UHFFFAOYSA-N
XLogP3.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-pyrrolidin-3-yl-N-[4-(trifluoromethyl)phenyl]carbamate
CID 156774724
(E)-N-ethyl-N-pyrrolidin-3-ylbut-2-enamide
CID 63299656
tert-butyl N-phenyl-N-[(3S)-pyrrolidin-3-yl]carbamate
CID 129353875
N-methyl-N-pyrrolidin-3-yl-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide;hydrochloride
CID 119553397
4-(difluoromethylsulfanyl)-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 119552534
N-methyl-N-pyrrolidin-3-ylacetamide;2,2,2-trifluoroacetic acid
CID 156620205
3-fluoro-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 60805996
N-methyl-N-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 62115753
N-ethyl-N-pyrrolidin-3-ylhexa-2,4-dienamide
CID 76994777
N-cycloheptyl-N-methyl-4-(trifluoromethylsulfanyl)benzamide
CID 55468966
3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide
CID 76994725
2-(4-acetamidophenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylpropanamide
CID 119552617

Frequently Asked Questions

What is the IUPAC name of N-pyrrolidin-3-yl-N-[4-(trifluoromethylsulfanyl)phenyl]but-2-enamide?
The IUPAC name of N-pyrrolidin-3-yl-N-[4-(trifluoromethylsulfanyl)phenyl]but-2-enamide (CID 54486985) is N-pyrrolidin-3-yl-N-[4-(trifluoromethylsulfanyl)phenyl]but-2-enamide.
What is the SMILES notation for N-pyrrolidin-3-yl-N-[4-(trifluoromethylsulfanyl)phenyl]but-2-enamide?
The canonical SMILES for N-pyrrolidin-3-yl-N-[4-(trifluoromethylsulfanyl)phenyl]but-2-enamide is CC=CC(=O)N(c1ccc(SC(F)(F)F)cc1)C1CCNC1.
What is the InChIKey of N-pyrrolidin-3-yl-N-[4-(trifluoromethylsulfanyl)phenyl]but-2-enamide?
The InChIKey is XSZUYGMHSZNIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2OS/c1-2-3-14(21)20(12-8-9-19-10-12)11-4-6-13(7-5-11)22-15(16,17)18/h2-7,12,19H,8-10H2,1H3.
What are the key properties of N-pyrrolidin-3-yl-N-[4-(trifluoromethylsulfanyl)phenyl]but-2-enamide?
N-pyrrolidin-3-yl-N-[4-(trifluoromethylsulfanyl)phenyl]but-2-enamide has a molecular weight of 330.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrrolidin-3-yl-N-[4-(trifluoromethylsulfanyl)phenyl]but-2-enamide is sourced from PubChem (CID 54486985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).