1-[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrrolidin-2-one

C16H18ClF3N2O3S — CID 46853680

IUPAC1-[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrrolidin-2-one
SMILESO=C1CCCN1C1CCCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C16H18ClF3N2O3S/c17-13-9-11(16(18,19)20)5-6-14(13)26(24,25)21-7-1-3-12(10-21)22-8-2-4-15(22)23/h5-6,9,12H,1-4,7-8,10H2
InChIKeyLUCKGGMZHSFLGA-UHFFFAOYSA-N
MW410.85 g/mol
LogP3.13
Rot. Bonds3

About 1-[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrrolidin-2-one

1-[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrrolidin-2-one (PubChem CID 46853680) has the molecular formula C16H18ClF3N2O3S and a molecular weight of 410.85 g/mol. Its IUPAC name is 1-[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrrolidin-2-one
PubChem CID46853680
Molecular FormulaC16H18ClF3N2O3S
Molecular Weight410.85 g/mol
Exact Mass410.07
IUPAC Name1-[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrrolidin-2-one
SMILESO=C1CCCN1C1CCCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C16H18ClF3N2O3S/c17-13-9-11(16(18,19)20)5-6-14(13)26(24,25)21-7-1-3-12(10-21)22-8-2-4-15(22)23/h5-6,9,12H,1-4,7-8,10H2
InChIKeyLUCKGGMZHSFLGA-UHFFFAOYSA-N
XLogP3.13
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrrolidin-2-one (CID 46853680) is 1-[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrrolidin-2-one is O=C1CCCN1C1CCCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 1-[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrrolidin-2-one?
The InChIKey is LUCKGGMZHSFLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N2O3S/c17-13-9-11(16(18,19)20)5-6-14(13)26(24,25)21-7-1-3-12(10-21)22-8-2-4-15(22)23/h5-6,9,12H,1-4,7-8,10H2.
What are the key properties of 1-[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrrolidin-2-one?
1-[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrrolidin-2-one has a molecular weight of 410.85 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 46853680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).