pyrrolidin-1-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)thiophen-2-yl]methanone

C15H12F3NO2S — CID 170590797

IUPACpyrrolidin-1-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)thiophen-2-yl]methanone
SMILESO=C(c1ccc(-c2cc(F)c(F)c(O)c2F)s1)N1CCCC1
InChIInChI=1S/C15H12F3NO2S/c16-9-7-8(12(17)14(20)13(9)18)10-3-4-11(22-10)15(21)19-5-1-2-6-19/h3-4,7,20H,1-2,5-6H2
InChIKeyQGMGQXILNXLQMY-UHFFFAOYSA-N
MW327.33 g/mol
LogP3.77
Rot. Bonds2

About pyrrolidin-1-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)thiophen-2-yl]methanone

pyrrolidin-1-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)thiophen-2-yl]methanone (PubChem CID 170590797) has the molecular formula C15H12F3NO2S and a molecular weight of 327.33 g/mol. Its IUPAC name is pyrrolidin-1-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)thiophen-2-yl]methanone
PubChem CID170590797
Molecular FormulaC15H12F3NO2S
Molecular Weight327.33 g/mol
Exact Mass327.05
IUPAC Namepyrrolidin-1-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)thiophen-2-yl]methanone
SMILESO=C(c1ccc(-c2cc(F)c(F)c(O)c2F)s1)N1CCCC1
InChIInChI=1S/C15H12F3NO2S/c16-9-7-8(12(17)14(20)13(9)18)10-3-4-11(22-10)15(21)19-5-1-2-6-19/h3-4,7,20H,1-2,5-6H2
InChIKeyQGMGQXILNXLQMY-UHFFFAOYSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(5-fluorothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 170766752
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophen-2-yl]methanone
CID 170354979
[5-(2-hydroxyphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 122653018
N,N-dimethyl-1-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide
CID 170355106
(5-methylthiophen-2-yl)-piperidin-1-ylmethanone
CID 22375343
azocan-1-yl-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone
CID 58955900
azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
CID 2394761
[4-[5-(4-chlorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 46413228
(E)-3-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 94231025
N,N-diethyl-2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 55830153
[5-(4-fluorophenyl)thiophen-2-yl]-[(4S)-4-methylazepan-1-yl]methanone
CID 97023625
(2-oxo-2-pyrrolidin-1-ylethyl) 5-(2-fluorophenyl)thiophene-2-carboxylate
CID 86979994

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)thiophen-2-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)thiophen-2-yl]methanone (CID 170590797) is pyrrolidin-1-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)thiophen-2-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)thiophen-2-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)thiophen-2-yl]methanone is O=C(c1ccc(-c2cc(F)c(F)c(O)c2F)s1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)thiophen-2-yl]methanone?
The InChIKey is QGMGQXILNXLQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2S/c16-9-7-8(12(17)14(20)13(9)18)10-3-4-11(22-10)15(21)19-5-1-2-6-19/h3-4,7,20H,1-2,5-6H2.
What are the key properties of pyrrolidin-1-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)thiophen-2-yl]methanone?
pyrrolidin-1-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)thiophen-2-yl]methanone has a molecular weight of 327.33 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[5-(2,4,5-trifluoro-3-hydroxyphenyl)thiophen-2-yl]methanone is sourced from PubChem (CID 170590797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).