(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidine

C16H19F3N4O2S — CID 100665785

IUPAC(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H](c3nncn3C)C2)cc1C(F)(F)F
InChIInChI=1S/C16H19F3N4O2S/c1-11-5-6-13(8-14(11)16(17,18)19)26(24,25)23-7-3-4-12(9-23)15-21-20-10-22(15)2/h5-6,8,10,12H,3-4,7,9H2,1-2H3/t12-/m1/s1
InChIKeyCWMIHUHRMOBXRE-GFCCVEGCSA-N
MW388.42 g/mol
LogP2.71
Rot. Bonds3

About (3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidine

(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidine (PubChem CID 100665785) has the molecular formula C16H19F3N4O2S and a molecular weight of 388.42 g/mol. Its IUPAC name is (3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidine
PubChem CID100665785
Molecular FormulaC16H19F3N4O2S
Molecular Weight388.42 g/mol
Exact Mass388.12
IUPAC Name(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H](c3nncn3C)C2)cc1C(F)(F)F
InChIInChI=1S/C16H19F3N4O2S/c1-11-5-6-13(8-14(11)16(17,18)19)26(24,25)23-7-3-4-12(9-23)15-21-20-10-22(15)2/h5-6,8,10,12H,3-4,7,9H2,1-2H3/t12-/m1/s1
InChIKeyCWMIHUHRMOBXRE-GFCCVEGCSA-N
XLogP2.71
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 51983555
(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidin-1-ylsulfonylpiperidine
CID 94159166
5-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 121117772
(3S)-3-methyl-1-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylpiperidine
CID 94061099
1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119959016
4-(3-methylpiperidin-1-yl)sulfonyl-2-(trifluoromethyl)aniline
CID 170459184
(3S)-1-[(4-fluorophenyl)methylsulfonyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 94061095
4-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylthiomorpholine
CID 52821226
2-(trifluoromethyl)-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
CID 170459185
6-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 75400365
N-methyl-1-[1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119990906
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxamide
CID 18170878

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidine?
The IUPAC name of (3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidine (CID 100665785) is (3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidine.
What is the SMILES notation for (3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidine?
The canonical SMILES for (3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidine is Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3nncn3C)C2)cc1C(F)(F)F.
What is the InChIKey of (3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidine?
The InChIKey is CWMIHUHRMOBXRE-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19F3N4O2S/c1-11-5-6-13(8-14(11)16(17,18)19)26(24,25)23-7-3-4-12(9-23)15-21-20-10-22(15)2/h5-6,8,10,12H,3-4,7,9H2,1-2H3/t12-/m1/s1.
What are the key properties of (3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidine?
(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidine has a molecular weight of 388.42 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-methyl-1,2,4-triazol-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidine is sourced from PubChem (CID 100665785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).