N-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide

C14H11F9N2O3S — CID 4669272

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1)C(F)(F)F
InChIInChI=1S/C14H11F9N2O3S/c15-12(16,17)7-3-8(13(18,19)20)5-10(4-7)29(27,28)25-2-1-9(6-25)24-11(26)14(21,22)23/h3-5,9H,1-2,6H2,(H,24,26)
InChIKeyATKCXTGTAMNKCG-UHFFFAOYSA-N
MW458.30 g/mol
LogP3.17
Rot. Bonds3

About N-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide

N-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 4669272) has the molecular formula C14H11F9N2O3S and a molecular weight of 458.30 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide
PubChem CID4669272
Molecular FormulaC14H11F9N2O3S
Molecular Weight458.30 g/mol
Exact Mass458.03
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1)C(F)(F)F
InChIInChI=1S/C14H11F9N2O3S/c15-12(16,17)7-3-8(13(18,19)20)5-10(4-7)29(27,28)25-2-1-9(6-25)24-11(26)14(21,22)23/h3-5,9H,1-2,6H2,(H,24,26)
InChIKeyATKCXTGTAMNKCG-UHFFFAOYSA-N
XLogP3.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trifluoro-N-[1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-yl]acetamide
CID 3425446
N-[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide
CID 134091455
(3R)-1-[3-bromo-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol
CID 121414220
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-2,2,2-trifluoroacetamide
CID 108559105
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide
CID 24609608
1-cyclohexyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 25069817
[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-fluorophenyl)methanone
CID 6736916
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 3641526
3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid
CID 70663656
1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 141202562
N-[(3R)-1-tert-butylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide
CID 90438031
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 26559088

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide (CID 4669272) is N-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide is O=C(NC1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1)C(F)(F)F.
What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is ATKCXTGTAMNKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F9N2O3S/c15-12(16,17)7-3-8(13(18,19)20)5-10(4-7)29(27,28)25-2-1-9(6-25)24-11(26)14(21,22)23/h3-5,9H,1-2,6H2,(H,24,26).
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
N-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 458.30 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 4669272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).