2-[(3S)-3-prop-1-ynyl-4-[5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

C20H21F3N4O3S2 — CID 88876800

IUPAC2-[(3S)-3-prop-1-ynyl-4-[5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESCC#C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ncc([C@@](C)(O)C(F)(F)F)cn1
InChIInChI=1S/C20H21F3N4O3S2/c1-3-6-15-13-26(32(29,30)17-8-5-4-7-16(17)31)9-10-27(15)18-24-11-14(12-25-18)19(2,28)20(21,22)23/h4-5,8,11-12,15,28H,7,9-10,13H2,1-2H3/t15-,19+/m0/s1
InChIKeyGBYGJGCZZUFCKI-HNAYVOBHSA-N
MW486.54 g/mol
LogP2.30
Rot. Bonds4

About 2-[(3S)-3-prop-1-ynyl-4-[5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione

2-[(3S)-3-prop-1-ynyl-4-[5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (PubChem CID 88876800) has the molecular formula C20H21F3N4O3S2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 2-[(3S)-3-prop-1-ynyl-4-[5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-[(3S)-3-prop-1-ynyl-4-[5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
PubChem CID88876800
Molecular FormulaC20H21F3N4O3S2
Molecular Weight486.54 g/mol
Exact Mass486.10
IUPAC Name2-[(3S)-3-prop-1-ynyl-4-[5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
SMILESCC#C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ncc([C@@](C)(O)C(F)(F)F)cn1
InChIInChI=1S/C20H21F3N4O3S2/c1-3-6-15-13-26(32(29,30)17-8-5-4-7-16(17)31)9-10-27(15)18-24-11-14(12-25-18)19(2,28)20(21,22)23/h4-5,8,11-12,15,28H,7,9-10,13H2,1-2H3/t15-,19+/m0/s1
InChIKeyGBYGJGCZZUFCKI-HNAYVOBHSA-N
XLogP2.30
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-prop-1-ynyl-4-[5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-[(3S)-3-prop-1-ynyl-4-[5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione (CID 88876800) is 2-[(3S)-3-prop-1-ynyl-4-[5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-[(3S)-3-prop-1-ynyl-4-[5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-[(3S)-3-prop-1-ynyl-4-[5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is CC#C[C@H]1CN(S(=O)(=O)C2=CC=CCC2=S)CCN1c1ncc([C@@](C)(O)C(F)(F)F)cn1.
What is the InChIKey of 2-[(3S)-3-prop-1-ynyl-4-[5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
The InChIKey is GBYGJGCZZUFCKI-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H21F3N4O3S2/c1-3-6-15-13-26(32(29,30)17-8-5-4-7-16(17)31)9-10-27(15)18-24-11-14(12-25-18)19(2,28)20(21,22)23/h4-5,8,11-12,15,28H,7,9-10,13H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of 2-[(3S)-3-prop-1-ynyl-4-[5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione?
2-[(3S)-3-prop-1-ynyl-4-[5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione has a molecular weight of 486.54 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-prop-1-ynyl-4-[5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 88876800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).