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

C25H33F2NOSSi — CID 70332672

IUPAC(2S)-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol
SMILESC[Si](C)(C)C#Cc1csc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCCCC2)c1
InChIInChI=1S/C25H33F2NOSSi/c1-31(2,3)12-9-20-15-24(30-18-20)25(10-5-4-6-11-25)28-17-23(29)8-7-19-13-21(26)16-22(27)14-19/h13-16,18,23,28-29H,4-8,10-11,17H2,1-3H3/t23-/m0/s1
InChIKeyFVHYNEZZWALQGN-QHCPKHFHSA-N
MW461.69 g/mol
LogP6.00
Rot. Bonds7

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

(2S)-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol (PubChem CID 70332672) 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-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol.

Molecular Properties

Compound Name(2S)-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol
PubChem CID70332672
Molecular FormulaC25H33F2NOSSi
Molecular Weight461.69 g/mol
Exact Mass461.20
IUPAC Name(2S)-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol
SMILESC[Si](C)(C)C#Cc1csc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCCCC2)c1
InChIInChI=1S/C25H33F2NOSSi/c1-31(2,3)12-9-20-15-24(30-18-20)25(10-5-4-6-11-25)28-17-23(29)8-7-19-13-21(26)16-22(27)14-19/h13-16,18,23,28-29H,4-8,10-11,17H2,1-3H3/t23-/m0/s1
InChIKeyFVHYNEZZWALQGN-QHCPKHFHSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol?
The IUPAC name of (2S)-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol (CID 70332672) is (2S)-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol.
What is the SMILES notation for (2S)-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol?
The canonical SMILES for (2S)-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol is C[Si](C)(C)C#Cc1csc(C2(NC[C@@H](O)CCc3cc(F)cc(F)c3)CCCCC2)c1.
What is the InChIKey of (2S)-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol?
The InChIKey is FVHYNEZZWALQGN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33F2NOSSi/c1-31(2,3)12-9-20-15-24(30-18-20)25(10-5-4-6-11-25)28-17-23(29)8-7-19-13-21(26)16-22(27)14-19/h13-16,18,23,28-29H,4-8,10-11,17H2,1-3H3/t23-/m0/s1.
What are the key properties of (2S)-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol?
(2S)-4-(3,5-difluorophenyl)-1-[[1-[4-(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-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol is sourced from PubChem (CID 70332672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).