[(2S,4S)-1-(2,5-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone

C16H19F3N2O3S — CID 110876176

IUPAC[(2S,4S)-1-(2,5-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@H](F)CN1S(=O)(=O)c1cc(F)ccc1F)N1CCCCC1
InChIInChI=1S/C16H19F3N2O3S/c17-11-4-5-13(19)15(9-11)25(23,24)21-10-12(18)8-14(21)16(22)20-6-2-1-3-7-20/h4-5,9,12,14H,1-3,6-8,10H2/t12-,14-/m0/s1
InChIKeyUYIHIBSYMHKNCP-JSGCOSHPSA-N
MW376.40 g/mol
LogP2.08
Rot. Bonds3

About [(2S,4S)-1-(2,5-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone

[(2S,4S)-1-(2,5-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 110876176) has the molecular formula C16H19F3N2O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is [(2S,4S)-1-(2,5-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-1-(2,5-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
PubChem CID110876176
Molecular FormulaC16H19F3N2O3S
Molecular Weight376.40 g/mol
Exact Mass376.11
IUPAC Name[(2S,4S)-1-(2,5-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@H](F)CN1S(=O)(=O)c1cc(F)ccc1F)N1CCCCC1
InChIInChI=1S/C16H19F3N2O3S/c17-11-4-5-13(19)15(9-11)25(23,24)21-10-12(18)8-14(21)16(22)20-6-2-1-3-7-20/h4-5,9,12,14H,1-3,6-8,10H2/t12-,14-/m0/s1
InChIKeyUYIHIBSYMHKNCP-JSGCOSHPSA-N
XLogP2.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-(2,5-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S,4S)-1-(2,5-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone (CID 110876176) is [(2S,4S)-1-(2,5-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-1-(2,5-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S,4S)-1-(2,5-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone is O=C([C@@H]1C[C@H](F)CN1S(=O)(=O)c1cc(F)ccc1F)N1CCCCC1.
What is the InChIKey of [(2S,4S)-1-(2,5-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is UYIHIBSYMHKNCP-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H19F3N2O3S/c17-11-4-5-13(19)15(9-11)25(23,24)21-10-12(18)8-14(21)16(22)20-6-2-1-3-7-20/h4-5,9,12,14H,1-3,6-8,10H2/t12-,14-/m0/s1.
What are the key properties of [(2S,4S)-1-(2,5-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
[(2S,4S)-1-(2,5-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 376.40 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-(2,5-difluorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 110876176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).