1-chloro-4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine

C12H16ClF4N3O2S — CID 122430244

IUPAC1-chloro-4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)[C@@](C)(F)C1CCN(Cl)CC1
InChIInChI=1S/C12H16ClF4N3O2S/c1-11(14,8-3-5-20(13)6-4-8)23(21,22)10-7-9(12(15,16)17)18-19(10)2/h7-8H,3-6H2,1-2H3/t11-/m1/s1
InChIKeyKMTULHMGKNKZHX-LLVKDONJSA-N
MW377.79 g/mol
LogP2.76
Rot. Bonds3

About 1-chloro-4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine

1-chloro-4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine (PubChem CID 122430244) has the molecular formula C12H16ClF4N3O2S and a molecular weight of 377.79 g/mol. Its IUPAC name is 1-chloro-4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine.

Molecular Properties

Compound Name1-chloro-4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine
PubChem CID122430244
Molecular FormulaC12H16ClF4N3O2S
Molecular Weight377.79 g/mol
Exact Mass377.06
IUPAC Name1-chloro-4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)[C@@](C)(F)C1CCN(Cl)CC1
InChIInChI=1S/C12H16ClF4N3O2S/c1-11(14,8-3-5-20(13)6-4-8)23(21,22)10-7-9(12(15,16)17)18-19(10)2/h7-8H,3-6H2,1-2H3/t11-/m1/s1
InChIKeyKMTULHMGKNKZHX-LLVKDONJSA-N
XLogP2.76
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine?
The IUPAC name of 1-chloro-4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine (CID 122430244) is 1-chloro-4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine.
What is the SMILES notation for 1-chloro-4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine?
The canonical SMILES for 1-chloro-4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine is Cn1nc(C(F)(F)F)cc1S(=O)(=O)[C@@](C)(F)C1CCN(Cl)CC1.
What is the InChIKey of 1-chloro-4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine?
The InChIKey is KMTULHMGKNKZHX-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16ClF4N3O2S/c1-11(14,8-3-5-20(13)6-4-8)23(21,22)10-7-9(12(15,16)17)18-19(10)2/h7-8H,3-6H2,1-2H3/t11-/m1/s1.
What are the key properties of 1-chloro-4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine?
1-chloro-4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine has a molecular weight of 377.79 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine is sourced from PubChem (CID 122430244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).