methyl 4-piperidin-2-ylbutanoate;methyl 4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butanoate;hydrochloride

C27H42ClF3N2O6S — CID 160841994

IUPACmethyl 4-piperidin-2-ylbutanoate;methyl 4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butanoate;hydrochloride
SMILESCOC(=O)CCCC1CCCCN1.COC(=O)CCCC1CCCCN1S(=O)(=O)c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C17H22F3NO4S.C10H19NO2.ClH/c1-25-16(22)11-6-8-13-7-4-5-12-21(13)26(23,24)15-10-3-2-9-14(15)17(18,19)20;1-13-10(12)7-4-6-9-5-2-3-8-11-9;/h2-3,9-10,13H,4-8,11-12H2,1H3;9,11H,2-8H2,1H3;1H
InChIKeySIDQHLTYWZZUBW-UHFFFAOYSA-N
MW615.16 g/mol
LogP5.49
Rot. Bonds10

About methyl 4-piperidin-2-ylbutanoate;methyl 4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butanoate;hydrochloride

methyl 4-piperidin-2-ylbutanoate;methyl 4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butanoate;hydrochloride (PubChem CID 160841994) has the molecular formula C27H42ClF3N2O6S and a molecular weight of 615.16 g/mol. Its IUPAC name is methyl 4-piperidin-2-ylbutanoate;methyl 4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-piperidin-2-ylbutanoate;methyl 4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butanoate;hydrochloride
PubChem CID160841994
Molecular FormulaC27H42ClF3N2O6S
Molecular Weight615.16 g/mol
Exact Mass614.24
IUPAC Namemethyl 4-piperidin-2-ylbutanoate;methyl 4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butanoate;hydrochloride
SMILESCOC(=O)CCCC1CCCCN1.COC(=O)CCCC1CCCCN1S(=O)(=O)c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C17H22F3NO4S.C10H19NO2.ClH/c1-25-16(22)11-6-8-13-7-4-5-12-21(13)26(23,24)15-10-3-2-9-14(15)17(18,19)20;1-13-10(12)7-4-6-9-5-2-3-8-11-9;/h2-3,9-10,13H,4-8,11-12H2,1H3;9,11H,2-8H2,1H3;1H
InChIKeySIDQHLTYWZZUBW-UHFFFAOYSA-N
XLogP5.49
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.16
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-piperidin-2-ylbutanoate;hydrochloride
CID 66772062
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate
CID 68644141
1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butan-1-one
CID 68644078
(2S)-2-[(2-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 97000881
[1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine
CID 63766584
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-amine
CID 43123375
1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 3854693
(2R)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2384447
4-[1-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine
CID 59367785
methyl 2-piperidin-2-ylacetate;2-(1-methylpiperidin-2-yl)acetic acid;methyl 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetate;3-(trifluoromethyl)benzenesulfonyl chloride;2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid;hydrochloride
CID 161069688
2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperazine;hydrochloride
CID 120725488
(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

Frequently Asked Questions

What is the IUPAC name of methyl 4-piperidin-2-ylbutanoate;methyl 4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butanoate;hydrochloride?
The IUPAC name of methyl 4-piperidin-2-ylbutanoate;methyl 4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butanoate;hydrochloride (CID 160841994) is methyl 4-piperidin-2-ylbutanoate;methyl 4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butanoate;hydrochloride.
What is the SMILES notation for methyl 4-piperidin-2-ylbutanoate;methyl 4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butanoate;hydrochloride?
The canonical SMILES for methyl 4-piperidin-2-ylbutanoate;methyl 4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butanoate;hydrochloride is COC(=O)CCCC1CCCCN1.COC(=O)CCCC1CCCCN1S(=O)(=O)c1ccccc1C(F)(F)F.Cl.
What is the InChIKey of methyl 4-piperidin-2-ylbutanoate;methyl 4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butanoate;hydrochloride?
The InChIKey is SIDQHLTYWZZUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO4S.C10H19NO2.ClH/c1-25-16(22)11-6-8-13-7-4-5-12-21(13)26(23,24)15-10-3-2-9-14(15)17(18,19)20;1-13-10(12)7-4-6-9-5-2-3-8-11-9;/h2-3,9-10,13H,4-8,11-12H2,1H3;9,11H,2-8H2,1H3;1H.
What are the key properties of methyl 4-piperidin-2-ylbutanoate;methyl 4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butanoate;hydrochloride?
methyl 4-piperidin-2-ylbutanoate;methyl 4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butanoate;hydrochloride has a molecular weight of 615.16 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-piperidin-2-ylbutanoate;methyl 4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]butanoate;hydrochloride is sourced from PubChem (CID 160841994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).