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

C24H30F3N3O4S2 — CID 88876692

IUPAC2-[(3R)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-[4-[(2R)-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]2CN2CC[C@@H](O)C2)cc1)C(F)(F)F
InChIInChI=1S/C24H30F3N3O4S2/c1-23(32,24(25,26)27)17-6-8-18(9-7-17)30-13-12-29(15-19(30)14-28-11-10-20(31)16-28)36(33,34)22-5-3-2-4-21(22)35/h2-3,5-9,19-20,31-32H,4,10-16H2,1H3/t19-,20-,23-/m1/s1
InChIKeyMPDBDDKPHZNLCF-TXTKFYIRSA-N
MW545.65 g/mol
LogP2.56
Rot. Bonds6

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

2-[(3R)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (PubChem CID 88876692) has the molecular formula C24H30F3N3O4S2 and a molecular weight of 545.65 g/mol. Its IUPAC name is 2-[(3R)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-[(3R)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
PubChem CID88876692
Molecular FormulaC24H30F3N3O4S2
Molecular Weight545.65 g/mol
Exact Mass545.16
IUPAC Name2-[(3R)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-[4-[(2R)-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]2CN2CC[C@@H](O)C2)cc1)C(F)(F)F
InChIInChI=1S/C24H30F3N3O4S2/c1-23(32,24(25,26)27)17-6-8-18(9-7-17)30-13-12-29(15-19(30)14-28-11-10-20(31)16-28)36(33,34)22-5-3-2-4-21(22)35/h2-3,5-9,19-20,31-32H,4,10-16H2,1H3/t19-,20-,23-/m1/s1
InChIKeyMPDBDDKPHZNLCF-TXTKFYIRSA-N
XLogP2.56
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.65
LogP ≤ 52.56
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'}

Analyze 2-[(3R)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-[4-[(2R)-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-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (CID 88876692) is 2-[(3R)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-[4-[(2R)-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-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-[4-[(2R)-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-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-[4-[(2R)-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]2CN2CC[C@@H](O)C2)cc1)C(F)(F)F.
What is the InChIKey of 2-[(3R)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The InChIKey is MPDBDDKPHZNLCF-TXTKFYIRSA-N. The full InChI is InChI=1S/C24H30F3N3O4S2/c1-23(32,24(25,26)27)17-6-8-18(9-7-17)30-13-12-29(15-19(30)14-28-11-10-20(31)16-28)36(33,34)22-5-3-2-4-21(22)35/h2-3,5-9,19-20,31-32H,4,10-16H2,1H3/t19-,20-,23-/m1/s1.
What are the key properties of 2-[(3R)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
2-[(3R)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione has a molecular weight of 545.65 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 88876692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).