[3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone

C14H13F6NO3S — CID 90584672

IUPAC[3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
SMILESCS(=O)(=O)C1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H13F6NO3S/c1-25(23,24)11-2-3-21(7-11)12(22)8-4-9(13(15,16)17)6-10(5-8)14(18,19)20/h4-6,11H,2-3,7H2,1H3
InChIKeyDFFFHRPOGLWVGV-UHFFFAOYSA-N
MW389.32 g/mol
LogP2.98
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone

[3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone (PubChem CID 90584672) has the molecular formula C14H13F6NO3S and a molecular weight of 389.32 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
PubChem CID90584672
Molecular FormulaC14H13F6NO3S
Molecular Weight389.32 g/mol
Exact Mass389.05
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
SMILESCS(=O)(=O)C1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H13F6NO3S/c1-25(23,24)11-2-3-21(7-11)12(22)8-4-9(13(15,16)17)6-10(5-8)14(18,19)20/h4-6,11H,2-3,7H2,1H3
InChIKeyDFFFHRPOGLWVGV-UHFFFAOYSA-N
XLogP2.98
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55666094
(4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 97414892
[3,5-bis(trifluoromethyl)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396545
(5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90586983
[4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate
CID 90587045
[3-(dimethylamino)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584571
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726
[(3S)-3-aminopyrrolidin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119934620
[3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119594442
[3,5-bis(trifluoromethyl)phenyl]-(4-tert-butylpiperazin-1-yl)methanone
CID 21061583
[3-(4-fluorophenoxy)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90586932
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
CID 91774461

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone (CID 90584672) is [3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone is CS(=O)(=O)C1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The InChIKey is DFFFHRPOGLWVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO3S/c1-25(23,24)11-2-3-21(7-11)12(22)8-4-9(13(15,16)17)6-10(5-8)14(18,19)20/h4-6,11H,2-3,7H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone?
[3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone has a molecular weight of 389.32 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 90584672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).