3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrolidin-2-one

C22H24F4N4O3S — CID 77426684

IUPAC3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(NC2CCN(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)C2=O)c(F)c1
InChIInChI=1S/C22H24F4N4O3S/c1-34(32,33)16-3-4-18(17(23)12-16)28-19-8-11-30(21(19)31)15-6-9-29(10-7-15)20-5-2-14(13-27-20)22(24,25)26/h2-5,12-13,15,19,28H,6-11H2,1H3
InChIKeyNGRLSZUFDAUJMQ-UHFFFAOYSA-N
MW500.52 g/mol
LogP3.32
Rot. Bonds5

About 3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrolidin-2-one

3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 77426684) has the molecular formula C22H24F4N4O3S and a molecular weight of 500.52 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID77426684
Molecular FormulaC22H24F4N4O3S
Molecular Weight500.52 g/mol
Exact Mass500.15
IUPAC Name3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(NC2CCN(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)C2=O)c(F)c1
InChIInChI=1S/C22H24F4N4O3S/c1-34(32,33)16-3-4-18(17(23)12-16)28-19-8-11-30(21(19)31)15-6-9-29(10-7-15)20-5-2-14(13-27-20)22(24,25)26/h2-5,12-13,15,19,28H,6-11H2,1H3
InChIKeyNGRLSZUFDAUJMQ-UHFFFAOYSA-N
XLogP3.32
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrolidin-2-one (CID 77426684) is 3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrolidin-2-one is CS(=O)(=O)c1ccc(NC2CCN(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)C2=O)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is NGRLSZUFDAUJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N4O3S/c1-34(32,33)16-3-4-18(17(23)12-16)28-19-8-11-30(21(19)31)15-6-9-29(10-7-15)20-5-2-14(13-27-20)22(24,25)26/h2-5,12-13,15,19,28H,6-11H2,1H3.
What are the key properties of 3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrolidin-2-one?
3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 500.52 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 77426684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).