4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-1-carbaldehyde

C17H21FN2O3S — CID 134374261

IUPAC4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(C(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C17H21FN2O3S/c18-14-1-3-15(4-2-14)24(23)16-7-10-20(11-16)17(22)13-5-8-19(12-21)9-6-13/h1-4,12-13,16H,5-11H2
InChIKeyKNAPMZCQNLKXGK-UHFFFAOYSA-N
MW352.43 g/mol
LogP1.40
Rot. Bonds4

About 4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-1-carbaldehyde

4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-1-carbaldehyde (PubChem CID 134374261) has the molecular formula C17H21FN2O3S and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-1-carbaldehyde
PubChem CID134374261
Molecular FormulaC17H21FN2O3S
Molecular Weight352.43 g/mol
Exact Mass352.13
IUPAC Name4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(C(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C17H21FN2O3S/c18-14-1-3-15(4-2-14)24(23)16-7-10-20(11-16)17(22)13-5-8-19(12-21)9-6-13/h1-4,12-13,16H,5-11H2
InChIKeyKNAPMZCQNLKXGK-UHFFFAOYSA-N
XLogP1.40
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-1-carbaldehyde (CID 134374261) is 4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-1-carbaldehyde is O=CN1CCC(C(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-1-carbaldehyde?
The InChIKey is KNAPMZCQNLKXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3S/c18-14-1-3-15(4-2-14)24(23)16-7-10-20(11-16)17(22)13-5-8-19(12-21)9-6-13/h1-4,12-13,16H,5-11H2.
What are the key properties of 4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-1-carbaldehyde?
4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-1-carbaldehyde has a molecular weight of 352.43 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 134374261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).