2-[(3R)-3-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

C25H32F3N3O5S2 — CID 88876815

IUPAC2-[(3R)-3-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@H]2CN2CCOC[C@@H]2CO)cc1)C(F)(F)F
InChIInChI=1S/C25H32F3N3O5S2/c1-24(33,25(26,27)28)18-6-8-19(9-7-18)31-11-10-30(38(34,35)23-5-3-2-4-22(23)37)15-20(31)14-29-12-13-36-17-21(29)16-32/h2-3,5-9,20-21,32-33H,4,10-17H2,1H3/t20-,21+,24+/m1/s1
InChIKeyRUNYUFHRARTRKQ-DPLHUUCSSA-N
MW575.68 g/mol
LogP2.18
Rot. Bonds7

About 2-[(3R)-3-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

2-[(3R)-3-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (PubChem CID 88876815) has the molecular formula C25H32F3N3O5S2 and a molecular weight of 575.68 g/mol. Its IUPAC name is 2-[(3R)-3-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-[(3R)-3-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
PubChem CID88876815
Molecular FormulaC25H32F3N3O5S2
Molecular Weight575.68 g/mol
Exact Mass575.17
IUPAC Name2-[(3R)-3-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@H]2CN2CCOC[C@@H]2CO)cc1)C(F)(F)F
InChIInChI=1S/C25H32F3N3O5S2/c1-24(33,25(26,27)28)18-6-8-19(9-7-18)31-11-10-30(38(34,35)23-5-3-2-4-22(23)37)15-20(31)14-29-12-13-36-17-21(29)16-32/h2-3,5-9,20-21,32-33H,4,10-17H2,1H3/t20-,21+,24+/m1/s1
InChIKeyRUNYUFHRARTRKQ-DPLHUUCSSA-N
XLogP2.18
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.68
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-[(3R)-3-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (CID 88876815) is 2-[(3R)-3-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-[(3R)-3-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-[(3R)-3-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is C[C@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@H]2CN2CCOC[C@@H]2CO)cc1)C(F)(F)F.
What is the InChIKey of 2-[(3R)-3-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The InChIKey is RUNYUFHRARTRKQ-DPLHUUCSSA-N. The full InChI is InChI=1S/C25H32F3N3O5S2/c1-24(33,25(26,27)28)18-6-8-19(9-7-18)31-11-10-30(38(34,35)23-5-3-2-4-22(23)37)15-20(31)14-29-12-13-36-17-21(29)16-32/h2-3,5-9,20-21,32-33H,4,10-17H2,1H3/t20-,21+,24+/m1/s1.
What are the key properties of 2-[(3R)-3-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
2-[(3R)-3-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione has a molecular weight of 575.68 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 88876815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).