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

C25H30F6N4O3S2 — CID 87059170

IUPAC2-[(3S)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[(3S)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN2CCN[C@H](C(F)(F)F)C2)cc1)C(F)(F)F
InChIInChI=1S/C25H30F6N4O3S2/c1-23(36,25(29,30)31)17-6-8-18(9-7-17)35-13-12-34(40(37,38)21-5-3-2-4-20(21)39)15-19(35)14-33-11-10-32-22(16-33)24(26,27)28/h2-3,5-9,19,22,32,36H,4,10-16H2,1H3/t19-,22-,23-/m0/s1
InChIKeyBFYWJTCCRCKFFP-VJBMBRPKSA-N
MW612.66 g/mol
LogP3.33
Rot. Bonds6

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

2-[(3S)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[(3S)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (PubChem CID 87059170) has the molecular formula C25H30F6N4O3S2 and a molecular weight of 612.66 g/mol. Its IUPAC name is 2-[(3S)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[(3S)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-[(3S)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[(3S)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
PubChem CID87059170
Molecular FormulaC25H30F6N4O3S2
Molecular Weight612.66 g/mol
Exact Mass612.17
IUPAC Name2-[(3S)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[(3S)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2CN2CCN[C@H](C(F)(F)F)C2)cc1)C(F)(F)F
InChIInChI=1S/C25H30F6N4O3S2/c1-23(36,25(29,30)31)17-6-8-18(9-7-17)35-13-12-34(40(37,38)21-5-3-2-4-20(21)39)15-19(35)14-33-11-10-32-22(16-33)24(26,27)28/h2-3,5-9,19,22,32,36H,4,10-16H2,1H3/t19-,22-,23-/m0/s1
InChIKeyBFYWJTCCRCKFFP-VJBMBRPKSA-N
XLogP3.33
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.66
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(3S)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[(3S)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-[(3S)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[(3S)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (CID 87059170) is 2-[(3S)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[(3S)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-[(3S)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[(3S)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-[(3S)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[(3S)-3-(trifluoromethyl)piperazin-1-yl]methyl]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]2CN2CCN[C@H](C(F)(F)F)C2)cc1)C(F)(F)F.
What is the InChIKey of 2-[(3S)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[(3S)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The InChIKey is BFYWJTCCRCKFFP-VJBMBRPKSA-N. The full InChI is InChI=1S/C25H30F6N4O3S2/c1-23(36,25(29,30)31)17-6-8-18(9-7-17)35-13-12-34(40(37,38)21-5-3-2-4-20(21)39)15-19(35)14-33-11-10-32-22(16-33)24(26,27)28/h2-3,5-9,19,22,32,36H,4,10-16H2,1H3/t19-,22-,23-/m0/s1.
What are the key properties of 2-[(3S)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[(3S)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
2-[(3S)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[(3S)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione has a molecular weight of 612.66 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[(3S)-3-(trifluoromethyl)piperazin-1-yl]methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87059170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).