1-[2-[(3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]sulfonylethyl]piperidine-2,6-dione

C17H20F3N3O5S — CID 100739140

IUPAC1-[2-[(3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]sulfonylethyl]piperidine-2,6-dione
SMILESO=C1CCCC(=O)N1CCS(=O)(=O)N1CC[C@@H](Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C17H20F3N3O5S/c18-17(19,20)12-4-6-21-14(10-12)28-13-5-7-22(11-13)29(26,27)9-8-23-15(24)2-1-3-16(23)25/h4,6,10,13H,1-3,5,7-9,11H2/t13-/m1/s1
InChIKeyAEQCPGSPYJAQQV-CYBMUJFWSA-N
MW435.42 g/mol
LogP1.42
Rot. Bonds6

About 1-[2-[(3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]sulfonylethyl]piperidine-2,6-dione

1-[2-[(3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]sulfonylethyl]piperidine-2,6-dione (PubChem CID 100739140) has the molecular formula C17H20F3N3O5S and a molecular weight of 435.42 g/mol. Its IUPAC name is 1-[2-[(3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]sulfonylethyl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-[2-[(3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]sulfonylethyl]piperidine-2,6-dione
PubChem CID100739140
Molecular FormulaC17H20F3N3O5S
Molecular Weight435.42 g/mol
Exact Mass435.11
IUPAC Name1-[2-[(3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]sulfonylethyl]piperidine-2,6-dione
SMILESO=C1CCCC(=O)N1CCS(=O)(=O)N1CC[C@@H](Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C17H20F3N3O5S/c18-17(19,20)12-4-6-21-14(10-12)28-13-5-7-22(11-13)29(26,27)9-8-23-15(24)2-1-3-16(23)25/h4,6,10,13H,1-3,5,7-9,11H2/t13-/m1/s1
InChIKeyAEQCPGSPYJAQQV-CYBMUJFWSA-N
XLogP1.42
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]sulfonylethyl]piperidine-2,6-dione?
The IUPAC name of 1-[2-[(3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]sulfonylethyl]piperidine-2,6-dione (CID 100739140) is 1-[2-[(3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]sulfonylethyl]piperidine-2,6-dione.
What is the SMILES notation for 1-[2-[(3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]sulfonylethyl]piperidine-2,6-dione?
The canonical SMILES for 1-[2-[(3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]sulfonylethyl]piperidine-2,6-dione is O=C1CCCC(=O)N1CCS(=O)(=O)N1CC[C@@H](Oc2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of 1-[2-[(3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]sulfonylethyl]piperidine-2,6-dione?
The InChIKey is AEQCPGSPYJAQQV-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20F3N3O5S/c18-17(19,20)12-4-6-21-14(10-12)28-13-5-7-22(11-13)29(26,27)9-8-23-15(24)2-1-3-16(23)25/h4,6,10,13H,1-3,5,7-9,11H2/t13-/m1/s1.
What are the key properties of 1-[2-[(3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]sulfonylethyl]piperidine-2,6-dione?
1-[2-[(3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]sulfonylethyl]piperidine-2,6-dione has a molecular weight of 435.42 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]sulfonylethyl]piperidine-2,6-dione is sourced from PubChem (CID 100739140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).