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

C26H26F4N2O3S2 — CID 87058183

IUPAC2-[(3S)-3-[(4-fluorophenyl)methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2Cc2ccc(F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H26F4N2O3S2/c1-25(33,26(28,29)30)19-8-12-21(13-9-19)32-15-14-31(37(34,35)24-5-3-2-4-23(24)36)17-22(32)16-18-6-10-20(27)11-7-18/h2-3,5-13,22,33H,4,14-17H2,1H3/t22-,25?/m0/s1
InChIKeyZZDBZFZVPITYBF-XADRRFQNSA-N
MW554.63 g/mol
LogP4.87
Rot. Bonds6

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

2-[(3S)-3-[(4-fluorophenyl)methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (PubChem CID 87058183) has the molecular formula C26H26F4N2O3S2 and a molecular weight of 554.63 g/mol. Its IUPAC name is 2-[(3S)-3-[(4-fluorophenyl)methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-[(3S)-3-[(4-fluorophenyl)methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
PubChem CID87058183
Molecular FormulaC26H26F4N2O3S2
Molecular Weight554.63 g/mol
Exact Mass554.13
IUPAC Name2-[(3S)-3-[(4-fluorophenyl)methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2Cc2ccc(F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H26F4N2O3S2/c1-25(33,26(28,29)30)19-8-12-21(13-9-19)32-15-14-31(37(34,35)24-5-3-2-4-23(24)36)17-22(32)16-18-6-10-20(27)11-7-18/h2-3,5-13,22,33H,4,14-17H2,1H3/t22-,25?/m0/s1
InChIKeyZZDBZFZVPITYBF-XADRRFQNSA-N
XLogP4.87
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-[(4-fluorophenyl)methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-[(3S)-3-[(4-fluorophenyl)methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (CID 87058183) is 2-[(3S)-3-[(4-fluorophenyl)methyl]-4-[4-(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-[(3S)-3-[(4-fluorophenyl)methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-[(3S)-3-[(4-fluorophenyl)methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is CC(O)(c1ccc(N2CCN(S(=O)(=O)C3=CC=CCC3=S)C[C@@H]2Cc2ccc(F)cc2)cc1)C(F)(F)F.
What is the InChIKey of 2-[(3S)-3-[(4-fluorophenyl)methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The InChIKey is ZZDBZFZVPITYBF-XADRRFQNSA-N. The full InChI is InChI=1S/C26H26F4N2O3S2/c1-25(33,26(28,29)30)19-8-12-21(13-9-19)32-15-14-31(37(34,35)24-5-3-2-4-23(24)36)17-22(32)16-18-6-10-20(27)11-7-18/h2-3,5-13,22,33H,4,14-17H2,1H3/t22-,25?/m0/s1.
What are the key properties of 2-[(3S)-3-[(4-fluorophenyl)methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
2-[(3S)-3-[(4-fluorophenyl)methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione has a molecular weight of 554.63 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(4-fluorophenyl)methyl]-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87058183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).