1,1,1-trifluoro-2-[2-[(2S)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol

C18H19F3N4O3S2 — CID 66582700

IUPAC1,1,1-trifluoro-2-[2-[(2S)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol
SMILESCC#C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ncc(C(C)(O)C(F)(F)F)cn1
InChIInChI=1S/C18H19F3N4O3S2/c1-3-5-14-12-24(30(27,28)15-6-4-9-29-15)7-8-25(14)16-22-10-13(11-23-16)17(2,26)18(19,20)21/h4,6,9-11,14,26H,7-8,12H2,1-2H3/t14-,17?/m0/s1
InChIKeyLQCVRIKLNNCIOF-MBIQTGHCSA-N
MW460.50 g/mol
LogP2.21
Rot. Bonds4

About 1,1,1-trifluoro-2-[2-[(2S)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol

1,1,1-trifluoro-2-[2-[(2S)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol (PubChem CID 66582700) has the molecular formula C18H19F3N4O3S2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[2-[(2S)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[2-[(2S)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol
PubChem CID66582700
Molecular FormulaC18H19F3N4O3S2
Molecular Weight460.50 g/mol
Exact Mass460.09
IUPAC Name1,1,1-trifluoro-2-[2-[(2S)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol
SMILESCC#C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ncc(C(C)(O)C(F)(F)F)cn1
InChIInChI=1S/C18H19F3N4O3S2/c1-3-5-14-12-24(30(27,28)15-6-4-9-29-15)7-8-25(14)16-22-10-13(11-23-16)17(2,26)18(19,20)21/h4,6,9-11,14,26H,7-8,12H2,1-2H3/t14-,17?/m0/s1
InChIKeyLQCVRIKLNNCIOF-MBIQTGHCSA-N
XLogP2.21
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2R)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol
CID 70659774
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
2-[2-[(2S)-2-ethynyl-4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol
CID 162590190
2-[2-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol
CID 56932572
1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 56932932
(2R)-2-[4-[(2S)-4-(2-aminopyrimidin-5-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 71715932
2-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol
CID 70659898
2-[4-[4-[(6-chloro-5-fluoro-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 88878225
2-methyl-2-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methylamino]propanenitrile
CID 77148486
2-[4-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 70659861
(2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582389
(1S,5S,6S)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol;(1R,5R,6R)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol
CID 159621765

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[2-[(2S)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[2-[(2S)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol (CID 66582700) is 1,1,1-trifluoro-2-[2-[(2S)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[2-[(2S)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[2-[(2S)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol is CC#C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ncc(C(C)(O)C(F)(F)F)cn1.
What is the InChIKey of 1,1,1-trifluoro-2-[2-[(2S)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol?
The InChIKey is LQCVRIKLNNCIOF-MBIQTGHCSA-N. The full InChI is InChI=1S/C18H19F3N4O3S2/c1-3-5-14-12-24(30(27,28)15-6-4-9-29-15)7-8-25(14)16-22-10-13(11-23-16)17(2,26)18(19,20)21/h4,6,9-11,14,26H,7-8,12H2,1-2H3/t14-,17?/m0/s1.
What are the key properties of 1,1,1-trifluoro-2-[2-[(2S)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol?
1,1,1-trifluoro-2-[2-[(2S)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol has a molecular weight of 460.50 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[2-[(2S)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol is sourced from PubChem (CID 66582700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).