[5-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride

C12H12ClF3N2O3S — CID 168673832

IUPAC[5-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride
SMILESO=C1CC(CS(=O)(=O)Cl)CN1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H12ClF3N2O3S/c13-22(20,21)7-9-3-11(19)18(6-9)5-8-1-2-10(17-4-8)12(14,15)16/h1-2,4,9H,3,5-7H2
InChIKeyXCOCSYLUHJZHMR-UHFFFAOYSA-N
MW356.75 g/mol
LogP2.02
Rot. Bonds4

About [5-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride

[5-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168673832) has the molecular formula C12H12ClF3N2O3S and a molecular weight of 356.75 g/mol. Its IUPAC name is [5-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[5-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168673832
Molecular FormulaC12H12ClF3N2O3S
Molecular Weight356.75 g/mol
Exact Mass356.02
IUPAC Name[5-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride
SMILESO=C1CC(CS(=O)(=O)Cl)CN1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C12H12ClF3N2O3S/c13-22(20,21)7-9-3-11(19)18(6-9)5-8-1-2-10(17-4-8)12(14,15)16/h1-2,4,9H,3,5-7H2
InChIKeyXCOCSYLUHJZHMR-UHFFFAOYSA-N
XLogP2.02
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.75
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azidomethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-2-one
CID 168657419
[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673811
[5-oxo-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673835
[5-oxo-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673804
[1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675804
[1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672681
[5-oxo-1-(quinolin-7-ylmethyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673807
[5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168672695
[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673856
[1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673680
4-(bromomethyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-one
CID 168505091
[1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672882

Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [5-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride (CID 168673832) is [5-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [5-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [5-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride is O=C1CC(CS(=O)(=O)Cl)CN1Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of [5-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is XCOCSYLUHJZHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O3S/c13-22(20,21)7-9-3-11(19)18(6-9)5-8-1-2-10(17-4-8)12(14,15)16/h1-2,4,9H,3,5-7H2.
What are the key properties of [5-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride?
[5-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 356.75 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168673832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).