2-[1-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpiperidin-4-yl]oxyethanol

C31H30F3N3O4S — CID 68693658

IUPAC2-[1-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpiperidin-4-yl]oxyethanol
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(=O)(=O)N4CCC(OCCO)CC4)c3)n2)n1
InChIInChI=1S/C31H30F3N3O4S/c1-21-18-24(22-8-10-25(11-9-22)31(32,33)34)20-30(35-21)29-7-3-6-28(36-29)23-4-2-5-27(19-23)42(39,40)37-14-12-26(13-15-37)41-17-16-38/h2-11,18-20,26,38H,12-17H2,1H3
InChIKeyQQUYSGYCMLROPO-UHFFFAOYSA-N
MW597.66 g/mol
LogP5.97
Rot. Bonds8

About 2-[1-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpiperidin-4-yl]oxyethanol

2-[1-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpiperidin-4-yl]oxyethanol (PubChem CID 68693658) has the molecular formula C31H30F3N3O4S and a molecular weight of 597.66 g/mol. Its IUPAC name is 2-[1-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpiperidin-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[1-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpiperidin-4-yl]oxyethanol
PubChem CID68693658
Molecular FormulaC31H30F3N3O4S
Molecular Weight597.66 g/mol
Exact Mass597.19
IUPAC Name2-[1-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpiperidin-4-yl]oxyethanol
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(=O)(=O)N4CCC(OCCO)CC4)c3)n2)n1
InChIInChI=1S/C31H30F3N3O4S/c1-21-18-24(22-8-10-25(11-9-22)31(32,33)34)20-30(35-21)29-7-3-6-28(36-29)23-4-2-5-27(19-23)42(39,40)37-14-12-26(13-15-37)41-17-16-38/h2-11,18-20,26,38H,12-17H2,1H3
InChIKeyQQUYSGYCMLROPO-UHFFFAOYSA-N
XLogP5.97
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonic acid
CID 16747649
2,2-dimethylpropyl 3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonate
CID 86615467
[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]azanide
CID 159098890
2-[1-[3-(aminomethyl)phenyl]sulfonylpiperidin-4-yl]oxyethanol
CID 82012695
2-[1-(3-amino-4-methylphenyl)sulfonylpiperidin-4-yl]oxyethanol
CID 82012319
1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyheptan-2-one
CID 58235410
2-[1-(4-amino-3-fluorophenyl)sulfonylpiperidin-4-yl]oxyethanol
CID 82846393
2-(6-methyl-2-pyridinyl)-6-[3-(sulfamoylamino)phenyl]-4-[4-(trifluoromethyl)phenyl]pyridine
CID 151524358
3-methyl-6-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridazine
CID 90559746
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 59820106
3-[3-[6-ethyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]benzenesulfonic acid
CID 57469016
2-(3-bromophenyl)-6-methyl-4-[4-(trifluoromethyl)phenyl]pyridine
CID 57468745

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpiperidin-4-yl]oxyethanol?
The IUPAC name of 2-[1-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpiperidin-4-yl]oxyethanol (CID 68693658) is 2-[1-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpiperidin-4-yl]oxyethanol.
What is the SMILES notation for 2-[1-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpiperidin-4-yl]oxyethanol?
The canonical SMILES for 2-[1-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpiperidin-4-yl]oxyethanol is Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(=O)(=O)N4CCC(OCCO)CC4)c3)n2)n1.
What is the InChIKey of 2-[1-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpiperidin-4-yl]oxyethanol?
The InChIKey is QQUYSGYCMLROPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O4S/c1-21-18-24(22-8-10-25(11-9-22)31(32,33)34)20-30(35-21)29-7-3-6-28(36-29)23-4-2-5-27(19-23)42(39,40)37-14-12-26(13-15-37)41-17-16-38/h2-11,18-20,26,38H,12-17H2,1H3.
What are the key properties of 2-[1-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpiperidin-4-yl]oxyethanol?
2-[1-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpiperidin-4-yl]oxyethanol has a molecular weight of 597.66 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]sulfonylpiperidin-4-yl]oxyethanol is sourced from PubChem (CID 68693658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).