pyrrolidin-1-yl-[1-[[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]triazol-4-yl]methanone

C20H24F3N5O3S — CID 25290515

IUPACpyrrolidin-1-yl-[1-[[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]triazol-4-yl]methanone
SMILESO=C(c1cn(C[C@@H]2CCCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)nn1)N1CCCC1
InChIInChI=1S/C20H24F3N5O3S/c21-20(22,23)16-6-3-7-17(11-16)32(30,31)28-10-4-5-15(13-28)12-27-14-18(24-25-27)19(29)26-8-1-2-9-26/h3,6-7,11,14-15H,1-2,4-5,8-10,12-13H2/t15-/m0/s1
InChIKeyBWVRZIZZYZCRMQ-HNNXBMFYSA-N
MW471.51 g/mol
LogP2.63
Rot. Bonds5

About pyrrolidin-1-yl-[1-[[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]triazol-4-yl]methanone

pyrrolidin-1-yl-[1-[[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]triazol-4-yl]methanone (PubChem CID 25290515) has the molecular formula C20H24F3N5O3S and a molecular weight of 471.51 g/mol. Its IUPAC name is pyrrolidin-1-yl-[1-[[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]triazol-4-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[1-[[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]triazol-4-yl]methanone
PubChem CID25290515
Molecular FormulaC20H24F3N5O3S
Molecular Weight471.51 g/mol
Exact Mass471.16
IUPAC Namepyrrolidin-1-yl-[1-[[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]triazol-4-yl]methanone
SMILESO=C(c1cn(C[C@@H]2CCCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)nn1)N1CCCC1
InChIInChI=1S/C20H24F3N5O3S/c21-20(22,23)16-6-3-7-17(11-16)32(30,31)28-10-4-5-15(13-28)12-27-14-18(24-25-27)19(29)26-8-1-2-9-26/h3,6-7,11,14-15H,1-2,4-5,8-10,12-13H2/t15-/m0/s1
InChIKeyBWVRZIZZYZCRMQ-HNNXBMFYSA-N
XLogP2.63
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 3463250
azepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
CID 42189413
3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]imidazo[4,5-b]pyridine
CID 91904194
[1-[[4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]methyl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 171144242
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
CID 115745003
azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
CID 26500737
[4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone
CID 1445943
cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925087
1-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]urea
CID 162586728
pyrazin-2-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9496702
azetidin-1-yl-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]methanone
CID 99938997
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone
CID 30808114

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[1-[[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]triazol-4-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[1-[[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]triazol-4-yl]methanone (CID 25290515) is pyrrolidin-1-yl-[1-[[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]triazol-4-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[1-[[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]triazol-4-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[1-[[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]triazol-4-yl]methanone is O=C(c1cn(C[C@@H]2CCCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)nn1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[1-[[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]triazol-4-yl]methanone?
The InChIKey is BWVRZIZZYZCRMQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24F3N5O3S/c21-20(22,23)16-6-3-7-17(11-16)32(30,31)28-10-4-5-15(13-28)12-27-14-18(24-25-27)19(29)26-8-1-2-9-26/h3,6-7,11,14-15H,1-2,4-5,8-10,12-13H2/t15-/m0/s1.
What are the key properties of pyrrolidin-1-yl-[1-[[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]triazol-4-yl]methanone?
pyrrolidin-1-yl-[1-[[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]triazol-4-yl]methanone has a molecular weight of 471.51 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[1-[[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]triazol-4-yl]methanone is sourced from PubChem (CID 25290515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).