2-(2,3-dihydro-1H-pyrrol-4-yl)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]furan-3-one

C18H19F3N2O2S — CID 70452783

IUPAC2-(2,3-dihydro-1H-pyrrol-4-yl)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]furan-3-one
SMILESCCSCNC1=C(c2cccc(C(F)(F)F)c2)C(=O)C(C2=CNCC2)O1
InChIInChI=1S/C18H19F3N2O2S/c1-2-26-10-23-17-14(11-4-3-5-13(8-11)18(19,20)21)15(24)16(25-17)12-6-7-22-9-12/h3-5,8-9,16,22-23H,2,6-7,10H2,1H3
InChIKeyRJNSQZVYWKBESS-UHFFFAOYSA-N
MW384.42 g/mol
LogP3.52
Rot. Bonds6

About 2-(2,3-dihydro-1H-pyrrol-4-yl)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]furan-3-one

2-(2,3-dihydro-1H-pyrrol-4-yl)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]furan-3-one (PubChem CID 70452783) has the molecular formula C18H19F3N2O2S and a molecular weight of 384.42 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-pyrrol-4-yl)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]furan-3-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-pyrrol-4-yl)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]furan-3-one
PubChem CID70452783
Molecular FormulaC18H19F3N2O2S
Molecular Weight384.42 g/mol
Exact Mass384.11
IUPAC Name2-(2,3-dihydro-1H-pyrrol-4-yl)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]furan-3-one
SMILESCCSCNC1=C(c2cccc(C(F)(F)F)c2)C(=O)C(C2=CNCC2)O1
InChIInChI=1S/C18H19F3N2O2S/c1-2-26-10-23-17-14(11-4-3-5-13(8-11)18(19,20)21)15(24)16(25-17)12-6-7-22-9-12/h3-5,8-9,16,22-23H,2,6-7,10H2,1H3
InChIKeyRJNSQZVYWKBESS-UHFFFAOYSA-N
XLogP3.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[deuterio(methyl)amino]-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 138402746
2-(ethoxymethylidene)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
CID 70441327
5-ethyl-3-(ethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153153
5-(ethylsulfanylmethylamino)-2-(1H-pyrrol-3-yl)-4-[3-(trifluoromethyl)phenyl]furan-3-ol
CID 54229522
5-ethyl-3-(methoxymethylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153223
5-amino-2-(1-phenylethyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 70456358
methyl N-[4-ethyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopenten-1-yl]-N-methylcarbamate
CID 70426462
3-(ethylamino)-5-naphthalen-1-yl-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153157
3-amino-5-(fluoromethyl)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153066
N-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]cyclopropanamine
CID 43287376
5-cyclopentyl-3-(methylamino)-2-[3-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
CID 22153254
5-(dimethylamino)-2-(ethoxymethylidene)-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 54236785

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-pyrrol-4-yl)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]furan-3-one?
The IUPAC name of 2-(2,3-dihydro-1H-pyrrol-4-yl)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]furan-3-one (CID 70452783) is 2-(2,3-dihydro-1H-pyrrol-4-yl)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]furan-3-one.
What is the SMILES notation for 2-(2,3-dihydro-1H-pyrrol-4-yl)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]furan-3-one?
The canonical SMILES for 2-(2,3-dihydro-1H-pyrrol-4-yl)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]furan-3-one is CCSCNC1=C(c2cccc(C(F)(F)F)c2)C(=O)C(C2=CNCC2)O1.
What is the InChIKey of 2-(2,3-dihydro-1H-pyrrol-4-yl)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]furan-3-one?
The InChIKey is RJNSQZVYWKBESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2S/c1-2-26-10-23-17-14(11-4-3-5-13(8-11)18(19,20)21)15(24)16(25-17)12-6-7-22-9-12/h3-5,8-9,16,22-23H,2,6-7,10H2,1H3.
What are the key properties of 2-(2,3-dihydro-1H-pyrrol-4-yl)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]furan-3-one?
2-(2,3-dihydro-1H-pyrrol-4-yl)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]furan-3-one has a molecular weight of 384.42 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-pyrrol-4-yl)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]furan-3-one is sourced from PubChem (CID 70452783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).