1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone

C32H43F3N4O3S — CID 66756324

IUPAC1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone
SMILESCN1CCN(C(Cc2ccccc2)C2CCN(C(=O)CC3CCCCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C32H43F3N4O3S/c1-36-18-20-37(21-19-36)30(22-25-8-3-2-4-9-25)26-13-16-38(17-14-26)31(40)24-28-11-5-6-15-39(28)43(41,42)29-12-7-10-27(23-29)32(33,34)35/h2-4,7-10,12,23,26,28,30H,5-6,11,13-22,24H2,1H3
InChIKeyYAZTYTPOQKWZTK-UHFFFAOYSA-N
MW620.78 g/mol
LogP4.74
Rot. Bonds8

About 1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone

1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone (PubChem CID 66756324) has the molecular formula C32H43F3N4O3S and a molecular weight of 620.78 g/mol. Its IUPAC name is 1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone
PubChem CID66756324
Molecular FormulaC32H43F3N4O3S
Molecular Weight620.78 g/mol
Exact Mass620.30
IUPAC Name1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone
SMILESCN1CCN(C(Cc2ccccc2)C2CCN(C(=O)CC3CCCCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C32H43F3N4O3S/c1-36-18-20-37(21-19-36)30(22-25-8-3-2-4-9-25)26-13-16-38(17-14-26)31(40)24-28-11-5-6-15-39(28)43(41,42)29-12-7-10-27(23-29)32(33,34)35/h2-4,7-10,12,23,26,28,30H,5-6,11,13-22,24H2,1H3
InChIKeyYAZTYTPOQKWZTK-UHFFFAOYSA-N
XLogP4.74
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.78
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid
CID 57436798
1-[4-[3-(4-methylpiperazin-1-yl)propoxy]-4-pyridin-3-ylpiperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone
CID 68644187
N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
CID 18448541
N-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
CID 47026868
N-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119990859
N-methyl-N-[2-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)ethyl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
CID 68631758
2-[[1-(3,4-dichlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]ethanone
CID 66703452
(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122105471
N-[6-(1-piperidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
CID 18448531
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
1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965190
(2R)-2-amino-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 71260767

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone?
The IUPAC name of 1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone (CID 66756324) is 1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone?
The canonical SMILES for 1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone is CN1CCN(C(Cc2ccccc2)C2CCN(C(=O)CC3CCCCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone?
The InChIKey is YAZTYTPOQKWZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N4O3S/c1-36-18-20-37(21-19-36)30(22-25-8-3-2-4-9-25)26-13-16-38(17-14-26)31(40)24-28-11-5-6-15-39(28)43(41,42)29-12-7-10-27(23-29)32(33,34)35/h2-4,7-10,12,23,26,28,30H,5-6,11,13-22,24H2,1H3.
What are the key properties of 1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone?
1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone has a molecular weight of 620.78 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-methylpiperazin-1-yl)-2-phenylethyl]piperidin-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]ethanone is sourced from PubChem (CID 66756324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).