3-(imidazol-1-ylmethyl)-1-(2,3,4-trifluorophenyl)sulfonylpiperidine

C15H16F3N3O2S — CID 127048838

IUPAC3-(imidazol-1-ylmethyl)-1-(2,3,4-trifluorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccc(F)c(F)c1F)N1CCCC(Cn2ccnc2)C1
InChIInChI=1S/C15H16F3N3O2S/c16-12-3-4-13(15(18)14(12)17)24(22,23)21-6-1-2-11(9-21)8-20-7-5-19-10-20/h3-5,7,10-11H,1-2,6,8-9H2
InChIKeyCDRIKGFWQFMEDR-UHFFFAOYSA-N
MW359.37 g/mol
LogP2.40
Rot. Bonds4

About 3-(imidazol-1-ylmethyl)-1-(2,3,4-trifluorophenyl)sulfonylpiperidine

3-(imidazol-1-ylmethyl)-1-(2,3,4-trifluorophenyl)sulfonylpiperidine (PubChem CID 127048838) has the molecular formula C15H16F3N3O2S and a molecular weight of 359.37 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-1-(2,3,4-trifluorophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-1-(2,3,4-trifluorophenyl)sulfonylpiperidine
PubChem CID127048838
Molecular FormulaC15H16F3N3O2S
Molecular Weight359.37 g/mol
Exact Mass359.09
IUPAC Name3-(imidazol-1-ylmethyl)-1-(2,3,4-trifluorophenyl)sulfonylpiperidine
SMILESO=S(=O)(c1ccc(F)c(F)c1F)N1CCCC(Cn2ccnc2)C1
InChIInChI=1S/C15H16F3N3O2S/c16-12-3-4-13(15(18)14(12)17)24(22,23)21-6-1-2-11(9-21)8-20-7-5-19-10-20/h3-5,7,10-11H,1-2,6,8-9H2
InChIKeyCDRIKGFWQFMEDR-UHFFFAOYSA-N
XLogP2.40
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-1-(2,3,4-trifluorophenyl)sulfonylpiperidine?
The IUPAC name of 3-(imidazol-1-ylmethyl)-1-(2,3,4-trifluorophenyl)sulfonylpiperidine (CID 127048838) is 3-(imidazol-1-ylmethyl)-1-(2,3,4-trifluorophenyl)sulfonylpiperidine.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-1-(2,3,4-trifluorophenyl)sulfonylpiperidine?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-1-(2,3,4-trifluorophenyl)sulfonylpiperidine is O=S(=O)(c1ccc(F)c(F)c1F)N1CCCC(Cn2ccnc2)C1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-1-(2,3,4-trifluorophenyl)sulfonylpiperidine?
The InChIKey is CDRIKGFWQFMEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2S/c16-12-3-4-13(15(18)14(12)17)24(22,23)21-6-1-2-11(9-21)8-20-7-5-19-10-20/h3-5,7,10-11H,1-2,6,8-9H2.
What are the key properties of 3-(imidazol-1-ylmethyl)-1-(2,3,4-trifluorophenyl)sulfonylpiperidine?
3-(imidazol-1-ylmethyl)-1-(2,3,4-trifluorophenyl)sulfonylpiperidine has a molecular weight of 359.37 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-1-(2,3,4-trifluorophenyl)sulfonylpiperidine is sourced from PubChem (CID 127048838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).