4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine

C12H18F3N3O2S — CID 122424328

IUPAC4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine
SMILESCn1cc(S(=O)(=O)[C@](C)(F)C2CCNCC2)c(C(F)F)n1
InChIInChI=1S/C12H18F3N3O2S/c1-12(15,8-3-5-16-6-4-8)21(19,20)9-7-18(2)17-10(9)11(13)14/h7-8,11,16H,3-6H2,1-2H3/t12-/m0/s1
InChIKeyBLPKXPBHHNHQOJ-LBPRGKRZSA-N
MW325.36 g/mol
LogP1.82
Rot. Bonds4

About 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine

4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine (PubChem CID 122424328) has the molecular formula C12H18F3N3O2S and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine.

Molecular Properties

Compound Name4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine
PubChem CID122424328
Molecular FormulaC12H18F3N3O2S
Molecular Weight325.36 g/mol
Exact Mass325.11
IUPAC Name4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine
SMILESCn1cc(S(=O)(=O)[C@](C)(F)C2CCNCC2)c(C(F)F)n1
InChIInChI=1S/C12H18F3N3O2S/c1-12(15,8-3-5-16-6-4-8)21(19,20)9-7-18(2)17-10(9)11(13)14/h7-8,11,16H,3-6H2,1-2H3/t12-/m0/s1
InChIKeyBLPKXPBHHNHQOJ-LBPRGKRZSA-N
XLogP1.82
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine?
The IUPAC name of 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine (CID 122424328) is 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine.
What is the SMILES notation for 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine?
The canonical SMILES for 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine is Cn1cc(S(=O)(=O)[C@](C)(F)C2CCNCC2)c(C(F)F)n1.
What is the InChIKey of 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine?
The InChIKey is BLPKXPBHHNHQOJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18F3N3O2S/c1-12(15,8-3-5-16-6-4-8)21(19,20)9-7-18(2)17-10(9)11(13)14/h7-8,11,16H,3-6H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine?
4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine has a molecular weight of 325.36 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine is sourced from PubChem (CID 122424328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).