4-[1-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine

C24H30F3N3O5S2 — CID 59367785

IUPAC4-[1-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine
SMILESO=S(=O)(CCC[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F)N1CCC(Oc2ccncc2)CC1
InChIInChI=1S/C24H30F3N3O5S2/c25-24(26,27)22-7-1-2-8-23(22)37(33,34)30-15-3-5-19(30)6-4-18-36(31,32)29-16-11-21(12-17-29)35-20-9-13-28-14-10-20/h1-2,7-10,13-14,19,21H,3-6,11-12,15-18H2/t19-/m0/s1
InChIKeyQAMZLOKGYBUWTG-IBGZPJMESA-N
MW561.65 g/mol
LogP3.91
Rot. Bonds9

About 4-[1-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine

4-[1-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine (PubChem CID 59367785) has the molecular formula C24H30F3N3O5S2 and a molecular weight of 561.65 g/mol. Its IUPAC name is 4-[1-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine.

Molecular Properties

Compound Name4-[1-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine
PubChem CID59367785
Molecular FormulaC24H30F3N3O5S2
Molecular Weight561.65 g/mol
Exact Mass561.16
IUPAC Name4-[1-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine
SMILESO=S(=O)(CCC[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F)N1CCC(Oc2ccncc2)CC1
InChIInChI=1S/C24H30F3N3O5S2/c25-24(26,27)22-7-1-2-8-23(22)37(33,34)30-15-3-5-19(30)6-4-18-36(31,32)29-16-11-21(12-17-29)35-20-9-13-28-14-10-20/h1-2,7-10,13-14,19,21H,3-6,11-12,15-18H2/t19-/m0/s1
InChIKeyQAMZLOKGYBUWTG-IBGZPJMESA-N
XLogP3.91
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane
CID 46206286
4-[1-[3-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine
CID 66755190
4-[1-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine
CID 66755086
[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine
CID 63766584
(1R,5S)-8-[3-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 59367745
4-[1-[3-[(2R,4S)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine
CID 59367720
(1S,5S)-8-[1-[3-[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 46203068
1-[3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)propylsulfonyl]-4-pyridin-4-ylpiperazine
CID 68603377
(1S,5R)-8-[1-[3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 68602953
(2S)-2-[(2-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 97000881
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate
CID 68644141
3-[3-[1-(4-methylnaphthalen-1-yl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
CID 66754387

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine?
The IUPAC name of 4-[1-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine (CID 59367785) is 4-[1-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine.
What is the SMILES notation for 4-[1-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine?
The canonical SMILES for 4-[1-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine is O=S(=O)(CCC[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F)N1CCC(Oc2ccncc2)CC1.
What is the InChIKey of 4-[1-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine?
The InChIKey is QAMZLOKGYBUWTG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30F3N3O5S2/c25-24(26,27)22-7-1-2-8-23(22)37(33,34)30-15-3-5-19(30)6-4-18-36(31,32)29-16-11-21(12-17-29)35-20-9-13-28-14-10-20/h1-2,7-10,13-14,19,21H,3-6,11-12,15-18H2/t19-/m0/s1.
What are the key properties of 4-[1-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine?
4-[1-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine has a molecular weight of 561.65 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine is sourced from PubChem (CID 59367785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).