1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[(3S)-4-[2-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methoxy]ethanone

C24H35F3N4O5S — CID 71057218

IUPAC1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[(3S)-4-[2-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methoxy]ethanone
SMILESCN1CCC(N2CCN(C(=O)COC[C@@H]3COCCN3S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C24H35F3N4O5S/c1-28-8-6-19(7-9-28)29-10-12-30(13-11-29)23(32)18-36-17-20-16-35-15-14-31(20)37(33,34)22-5-3-2-4-21(22)24(25,26)27/h2-5,19-20H,6-18H2,1H3/t20-/m0/s1
InChIKeyJDJCEFLSIICFEY-FQEVSTJZSA-N
MW548.63 g/mol
LogP1.35
Rot. Bonds7

About 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[(3S)-4-[2-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methoxy]ethanone

1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[(3S)-4-[2-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methoxy]ethanone (PubChem CID 71057218) has the molecular formula C24H35F3N4O5S and a molecular weight of 548.63 g/mol. Its IUPAC name is 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[(3S)-4-[2-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methoxy]ethanone.

Molecular Properties

Compound Name1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[(3S)-4-[2-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methoxy]ethanone
PubChem CID71057218
Molecular FormulaC24H35F3N4O5S
Molecular Weight548.63 g/mol
Exact Mass548.23
IUPAC Name1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[(3S)-4-[2-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methoxy]ethanone
SMILESCN1CCC(N2CCN(C(=O)COC[C@@H]3COCCN3S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C24H35F3N4O5S/c1-28-8-6-19(7-9-28)29-10-12-30(13-11-29)23(32)18-36-17-20-16-35-15-14-31(20)37(33,34)22-5-3-2-4-21(22)24(25,26)27/h2-5,19-20H,6-18H2,1H3/t20-/m0/s1
InChIKeyJDJCEFLSIICFEY-FQEVSTJZSA-N
XLogP1.35
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[(3S)-4-[2-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methoxy]ethanone?
The IUPAC name of 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[(3S)-4-[2-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methoxy]ethanone (CID 71057218) is 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[(3S)-4-[2-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methoxy]ethanone.
What is the SMILES notation for 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[(3S)-4-[2-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methoxy]ethanone?
The canonical SMILES for 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[(3S)-4-[2-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methoxy]ethanone is CN1CCC(N2CCN(C(=O)COC[C@@H]3COCCN3S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[(3S)-4-[2-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methoxy]ethanone?
The InChIKey is JDJCEFLSIICFEY-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H35F3N4O5S/c1-28-8-6-19(7-9-28)29-10-12-30(13-11-29)23(32)18-36-17-20-16-35-15-14-31(20)37(33,34)22-5-3-2-4-21(22)24(25,26)27/h2-5,19-20H,6-18H2,1H3/t20-/m0/s1.
What are the key properties of 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[(3S)-4-[2-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methoxy]ethanone?
1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[(3S)-4-[2-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methoxy]ethanone has a molecular weight of 548.63 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[(3S)-4-[2-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methoxy]ethanone is sourced from PubChem (CID 71057218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).