(2S)-4-(3,5-difluorophenyl)-1-[[1-[5-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol

C25H33F2NOSSi — CID 70332635

IUPAC(2S)-4-(3,5-difluorophenyl)-1-[[1-[5-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol
SMILESC[Si](C)(C)C#Cc1ccc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCCCC2)s1
InChIInChI=1S/C25H33F2NOSSi/c1-31(2,3)14-11-23-9-10-24(30-23)25(12-5-4-6-13-25)28-18-22(29)8-7-19-15-20(26)17-21(27)16-19/h9-10,15-17,22,28-29H,4-8,12-13,18H2,1-3H3/t22-/m0/s1
InChIKeyKRAOJCHLWIXJCI-QFIPXVFZSA-N
MW461.69 g/mol
LogP6.00
Rot. Bonds7

About (2S)-4-(3,5-difluorophenyl)-1-[[1-[5-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol

(2S)-4-(3,5-difluorophenyl)-1-[[1-[5-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol (PubChem CID 70332635) has the molecular formula C25H33F2NOSSi and a molecular weight of 461.69 g/mol. Its IUPAC name is (2S)-4-(3,5-difluorophenyl)-1-[[1-[5-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol.

Molecular Properties

Compound Name(2S)-4-(3,5-difluorophenyl)-1-[[1-[5-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol
PubChem CID70332635
Molecular FormulaC25H33F2NOSSi
Molecular Weight461.69 g/mol
Exact Mass461.20
IUPAC Name(2S)-4-(3,5-difluorophenyl)-1-[[1-[5-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol
SMILESC[Si](C)(C)C#Cc1ccc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCCCC2)s1
InChIInChI=1S/C25H33F2NOSSi/c1-31(2,3)14-11-23-9-10-24(30-23)25(12-5-4-6-13-25)28-18-22(29)8-7-19-15-20(26)17-21(27)16-19/h9-10,15-17,22,28-29H,4-8,12-13,18H2,1-3H3/t22-/m0/s1
InChIKeyKRAOJCHLWIXJCI-QFIPXVFZSA-N
XLogP6.00
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol
CID 70332672
(2S)-4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol
CID 143083258
4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol
CID 143083195
(2S)-1-[[1-(5-bromothiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol
CID 143083162
4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]butan-2-ol
CID 59599296
1-[[1-(6-tert-butylpyrimidin-4-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 59599249
4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one
CID 70333093
1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 143083272
1-[[3-(3-tert-butylphenyl)-1-methylsulfonylpiperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methanesulfonyl chloride
CID 161498021
3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-methylpiperidine-1-carboxamide;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methylimino(oxo)methane
CID 162116347
(2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 70333011
4-(3,5-difluorophenyl)-3-(methylamino)-1-[[1-[3-(2-trimethylsilylethynyl)phenyl]cyclopropyl]amino]butan-2-ol
CID 21062895

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,5-difluorophenyl)-1-[[1-[5-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol?
The IUPAC name of (2S)-4-(3,5-difluorophenyl)-1-[[1-[5-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol (CID 70332635) is (2S)-4-(3,5-difluorophenyl)-1-[[1-[5-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol.
What is the SMILES notation for (2S)-4-(3,5-difluorophenyl)-1-[[1-[5-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol?
The canonical SMILES for (2S)-4-(3,5-difluorophenyl)-1-[[1-[5-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol is C[Si](C)(C)C#Cc1ccc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCCCC2)s1.
What is the InChIKey of (2S)-4-(3,5-difluorophenyl)-1-[[1-[5-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol?
The InChIKey is KRAOJCHLWIXJCI-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33F2NOSSi/c1-31(2,3)14-11-23-9-10-24(30-23)25(12-5-4-6-13-25)28-18-22(29)8-7-19-15-20(26)17-21(27)16-19/h9-10,15-17,22,28-29H,4-8,12-13,18H2,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-4-(3,5-difluorophenyl)-1-[[1-[5-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol?
(2S)-4-(3,5-difluorophenyl)-1-[[1-[5-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol has a molecular weight of 461.69 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3,5-difluorophenyl)-1-[[1-[5-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol is sourced from PubChem (CID 70332635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).