2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

C26H25F6N3O4S2 — CID 87059153

About 2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (PubChem CID 87059153) has the molecular formula C26H25F6N3O4S2 and a molecular weight of 621.63 g/mol. Its IUPAC name is 2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

Molecular Properties

• Compound Name: 2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
• PubChem CID: 87059153
• Molecular Formula: C26H25F6N3O4S2
• Molecular Weight: 621.63 g/mol
• Exact Mass: 621.12
• IUPAC Name: 2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
• SMILES: COc1cc(CC2CN(S(=O)(=O)C3=CC=CCC3=S)CCN2c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)ccn1
• InChI: InChI=1S/C26H25F6N3O4S2/c1-39-23-15-17(10-11-33-23)14-20-16-34(41(37,38)22-5-3-2-4-21(22)40)12-13-35(20)19-8-6-18(7-9-19)24(36,25(27,28)29)26(30,31)32/h2-3,5-11,15,20,36H,4,12-14,16H2,1H3
• InChIKey: WUXUWEYMIOOZBI-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.63
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?

The IUPAC name of 2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (CID 87059153) is 2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

What is the SMILES notation for 2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?

The canonical SMILES for 2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is COc1cc(CC2CN(S(=O)(=O)C3=CC=CCC3=S)CCN2c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)ccn1.

What is the InChIKey of 2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?

The InChIKey is WUXUWEYMIOOZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N3O4S2/c1-39-23-15-17(10-11-33-23)14-20-16-34(41(37,38)22-5-3-2-4-21(22)40)12-13-35(20)19-8-6-18(7-9-19)24(36,25(27,28)29)26(30,31)32/h2-3,5-11,15,20,36H,4,12-14,16H2,1H3.

What are the key properties of 2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?

2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione has a molecular weight of 621.63 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87059153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).