2,2,2-trifluoro-1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylpiperidin-1-yl]ethanone

C17H21F3N2O3S2 — CID 18538539

IUPAC2,2,2-trifluoro-1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylpiperidin-1-yl]ethanone
SMILESO=C(N1CCC(Sc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1)C(F)(F)F
InChIInChI=1S/C17H21F3N2O3S2/c18-17(19,20)16(23)21-11-7-14(8-12-21)26-13-3-5-15(6-4-13)27(24,25)22-9-1-2-10-22/h3-6,14H,1-2,7-12H2
InChIKeyIZNWLMFOMBPXPR-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.12
Rot. Bonds4

About 2,2,2-trifluoro-1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylpiperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylpiperidin-1-yl]ethanone (PubChem CID 18538539) has the molecular formula C17H21F3N2O3S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylpiperidin-1-yl]ethanone
PubChem CID18538539
Molecular FormulaC17H21F3N2O3S2
Molecular Weight422.49 g/mol
Exact Mass422.09
IUPAC Name2,2,2-trifluoro-1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylpiperidin-1-yl]ethanone
SMILESO=C(N1CCC(Sc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1)C(F)(F)F
InChIInChI=1S/C17H21F3N2O3S2/c18-17(19,20)16(23)21-11-7-14(8-12-21)26-13-3-5-15(6-4-13)27(24,25)22-9-1-2-10-22/h3-6,14H,1-2,7-12H2
InChIKeyIZNWLMFOMBPXPR-UHFFFAOYSA-N
XLogP3.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylpiperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylpiperidin-1-yl]ethanone (CID 18538539) is 2,2,2-trifluoro-1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylpiperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylpiperidin-1-yl]ethanone is O=C(N1CCC(Sc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylpiperidin-1-yl]ethanone?
The InChIKey is IZNWLMFOMBPXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3S2/c18-17(19,20)16(23)21-11-7-14(8-12-21)26-13-3-5-15(6-4-13)27(24,25)22-9-1-2-10-22/h3-6,14H,1-2,7-12H2.
What are the key properties of 2,2,2-trifluoro-1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylpiperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylpiperidin-1-yl]ethanone has a molecular weight of 422.49 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylpiperidin-1-yl]ethanone is sourced from PubChem (CID 18538539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).