1-(4,5-dibromothiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C12H11Br2F3N2O2S — CID 55600496

IUPAC1-(4,5-dibromothiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN1C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H11Br2F3N2O2S/c13-6-4-8(22-9(6)14)11(21)19-3-1-2-7(19)10(20)18-5-12(15,16)17/h4,7H,1-3,5H2,(H,18,20)
InChIKeyVAZLIAMHMDDEDT-UHFFFAOYSA-N
MW464.10 g/mol
LogP3.56
Rot. Bonds3

About 1-(4,5-dibromothiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

1-(4,5-dibromothiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 55600496) has the molecular formula C12H11Br2F3N2O2S and a molecular weight of 464.10 g/mol. Its IUPAC name is 1-(4,5-dibromothiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4,5-dibromothiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID55600496
Molecular FormulaC12H11Br2F3N2O2S
Molecular Weight464.10 g/mol
Exact Mass461.89
IUPAC Name1-(4,5-dibromothiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN1C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H11Br2F3N2O2S/c13-6-4-8(22-9(6)14)11(21)19-3-1-2-7(19)10(20)18-5-12(15,16)17/h4,7H,1-3,5H2,(H,18,20)
InChIKeyVAZLIAMHMDDEDT-UHFFFAOYSA-N
XLogP3.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.10
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 94076044
2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 123428236
(4,5-dibromothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409173
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 51534111
1-(3,5-dimethoxy-4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55669558
1-(2-methylpropanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 156794409
(4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 79036661
(4,5-dibromothiophen-2-yl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 80537519
(4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-1-yl)methanone
CID 42932859
1-(3-pyridin-2-ylbenzoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 134798830
1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55600493
4-(4,5-dibromothiophene-2-carbonyl)-N-methylmorpholine-3-carboxamide
CID 83099962

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4,5-dibromothiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 55600496) is 1-(4,5-dibromothiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4,5-dibromothiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4,5-dibromothiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)C1CCCN1C(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-(4,5-dibromothiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is VAZLIAMHMDDEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2F3N2O2S/c13-6-4-8(22-9(6)14)11(21)19-3-1-2-7(19)10(20)18-5-12(15,16)17/h4,7H,1-3,5H2,(H,18,20).
What are the key properties of 1-(4,5-dibromothiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
1-(4,5-dibromothiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 464.10 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55600496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).