2-(2-fluoroethyl)-1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]pentan-1-one

C17H23F2NO2S — CID 134374117

IUPAC2-(2-fluoroethyl)-1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]pentan-1-one
SMILESCCCC(CCF)C(=O)N1CC[C@H](S(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H23F2NO2S/c1-2-3-13(8-10-18)17(21)20-11-9-16(12-20)23(22)15-6-4-14(19)5-7-15/h4-7,13,16H,2-3,8-12H2,1H3/t13?,16-,23?/m0/s1
InChIKeyVEBXZPIHIHQWGZ-HSJOPLCMSA-N
MW343.44 g/mol
LogP3.31
Rot. Bonds7

About 2-(2-fluoroethyl)-1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]pentan-1-one

2-(2-fluoroethyl)-1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]pentan-1-one (PubChem CID 134374117) has the molecular formula C17H23F2NO2S and a molecular weight of 343.44 g/mol. Its IUPAC name is 2-(2-fluoroethyl)-1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name2-(2-fluoroethyl)-1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]pentan-1-one
PubChem CID134374117
Molecular FormulaC17H23F2NO2S
Molecular Weight343.44 g/mol
Exact Mass343.14
IUPAC Name2-(2-fluoroethyl)-1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]pentan-1-one
SMILESCCCC(CCF)C(=O)N1CC[C@H](S(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H23F2NO2S/c1-2-3-13(8-10-18)17(21)20-11-9-16(12-20)23(22)15-6-4-14(19)5-7-15/h4-7,13,16H,2-3,8-12H2,1H3/t13?,16-,23?/m0/s1
InChIKeyVEBXZPIHIHQWGZ-HSJOPLCMSA-N
XLogP3.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethyl)-1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]pentan-1-one?
The IUPAC name of 2-(2-fluoroethyl)-1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]pentan-1-one (CID 134374117) is 2-(2-fluoroethyl)-1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]pentan-1-one.
What is the SMILES notation for 2-(2-fluoroethyl)-1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]pentan-1-one?
The canonical SMILES for 2-(2-fluoroethyl)-1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]pentan-1-one is CCCC(CCF)C(=O)N1CC[C@H](S(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 2-(2-fluoroethyl)-1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]pentan-1-one?
The InChIKey is VEBXZPIHIHQWGZ-HSJOPLCMSA-N. The full InChI is InChI=1S/C17H23F2NO2S/c1-2-3-13(8-10-18)17(21)20-11-9-16(12-20)23(22)15-6-4-14(19)5-7-15/h4-7,13,16H,2-3,8-12H2,1H3/t13?,16-,23?/m0/s1.
What are the key properties of 2-(2-fluoroethyl)-1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]pentan-1-one?
2-(2-fluoroethyl)-1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]pentan-1-one has a molecular weight of 343.44 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethyl)-1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 134374117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).