(3R,4R)-3-fluoro-1-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-4-propan-2-ylpiperidine

C11H19FN4O2S — CID 177300446

IUPAC(3R,4R)-3-fluoro-1-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-4-propan-2-ylpiperidine
SMILESCC(C)[C@H]1CCN(S(=O)(=O)c2ncn(C)n2)C[C@@H]1F
InChIInChI=1S/C11H19FN4O2S/c1-8(2)9-4-5-16(6-10(9)12)19(17,18)11-13-7-15(3)14-11/h7-10H,4-6H2,1-3H3/t9-,10+/m1/s1
InChIKeyKJPNNGXAZSFFMZ-ZJUUUORDSA-N
MW290.36 g/mol
LogP0.82
Rot. Bonds3

About (3R,4R)-3-fluoro-1-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-4-propan-2-ylpiperidine

(3R,4R)-3-fluoro-1-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-4-propan-2-ylpiperidine (PubChem CID 177300446) has the molecular formula C11H19FN4O2S and a molecular weight of 290.36 g/mol. Its IUPAC name is (3R,4R)-3-fluoro-1-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name(3R,4R)-3-fluoro-1-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-4-propan-2-ylpiperidine
PubChem CID177300446
Molecular FormulaC11H19FN4O2S
Molecular Weight290.36 g/mol
Exact Mass290.12
IUPAC Name(3R,4R)-3-fluoro-1-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-4-propan-2-ylpiperidine
SMILESCC(C)[C@H]1CCN(S(=O)(=O)c2ncn(C)n2)C[C@@H]1F
InChIInChI=1S/C11H19FN4O2S/c1-8(2)9-4-5-16(6-10(9)12)19(17,18)11-13-7-15(3)14-11/h7-10H,4-6H2,1-3H3/t9-,10+/m1/s1
InChIKeyKJPNNGXAZSFFMZ-ZJUUUORDSA-N
XLogP0.82
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-3-fluoro-1-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-4-propan-2-ylpiperidine with MolForge

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Related Compounds

(3R,4R)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonyl-4-propan-2-ylpiperidine
CID 177300414
3-(3-fluoro-4-propan-2-ylpiperidin-1-yl)-6-methylpyridazine
CID 67965093
3-fluoro-4-propan-2-ylpiperidine-1-carbonitrile
CID 171505818
(3S,4S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-amine
CID 177300179
1-[1-(1H-pyrrol-3-ylsulfonyl)pyrrolidin-3-yl]ethanol
CID 112627588
N-[(3R,4R)-1-(benzenesulfonyl)-3-fluoropiperidin-4-yl]-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170063901
2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpyrrolidin-3-yl]triazole
CID 121178903
5-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 121117790
1-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylpyrazol-3-amine
CID 61225373
(3S)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-amine
CID 113282433
1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 62916956
3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-amine;hydrochloride
CID 119984050

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-fluoro-1-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-4-propan-2-ylpiperidine?
The IUPAC name of (3R,4R)-3-fluoro-1-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-4-propan-2-ylpiperidine (CID 177300446) is (3R,4R)-3-fluoro-1-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-4-propan-2-ylpiperidine.
What is the SMILES notation for (3R,4R)-3-fluoro-1-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-4-propan-2-ylpiperidine?
The canonical SMILES for (3R,4R)-3-fluoro-1-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-4-propan-2-ylpiperidine is CC(C)[C@H]1CCN(S(=O)(=O)c2ncn(C)n2)C[C@@H]1F.
What is the InChIKey of (3R,4R)-3-fluoro-1-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-4-propan-2-ylpiperidine?
The InChIKey is KJPNNGXAZSFFMZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H19FN4O2S/c1-8(2)9-4-5-16(6-10(9)12)19(17,18)11-13-7-15(3)14-11/h7-10H,4-6H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of (3R,4R)-3-fluoro-1-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-4-propan-2-ylpiperidine?
(3R,4R)-3-fluoro-1-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-4-propan-2-ylpiperidine has a molecular weight of 290.36 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-fluoro-1-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]-4-propan-2-ylpiperidine is sourced from PubChem (CID 177300446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).