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

C25H34F2N2OSSi — CID 58591260

IUPAC(2R,3S)-3-amino-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)[C@@H](N)Cc3cc(F)cc(F)c3)CCCCC2)c1
InChIInChI=1S/C25H34F2N2OSSi/c1-32(2,3)10-7-18-14-24(31-17-18)25(8-5-4-6-9-25)29-16-23(30)22(28)13-19-11-20(26)15-21(27)12-19/h11-12,14-15,17,22-23,29-30H,4-6,8-9,13,16,28H2,1-3H3/t22-,23+/m0/s1
InChIKeyNSXHDMMYMWBNPU-XZOQPEGZSA-N
MW476.71 g/mol
LogP4.94
Rot. Bonds7

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

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol (PubChem CID 58591260) has the molecular formula C25H34F2N2OSSi and a molecular weight of 476.71 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol
PubChem CID58591260
Molecular FormulaC25H34F2N2OSSi
Molecular Weight476.71 g/mol
Exact Mass476.21
IUPAC Name(2R,3S)-3-amino-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)[C@@H](N)Cc3cc(F)cc(F)c3)CCCCC2)c1
InChIInChI=1S/C25H34F2N2OSSi/c1-32(2,3)10-7-18-14-24(31-17-18)25(8-5-4-6-9-25)29-16-23(30)22(28)13-19-11-20(26)15-21(27)12-19/h11-12,14-15,17,22-23,29-30H,4-6,8-9,13,16,28H2,1-3H3/t22-,23+/m0/s1
InChIKeyNSXHDMMYMWBNPU-XZOQPEGZSA-N
XLogP4.94
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.71
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol?
The IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol (CID 58591260) is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-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)[C@@H](N)Cc3cc(F)cc(F)c3)CCCCC2)c1.
What is the InChIKey of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol?
The InChIKey is NSXHDMMYMWBNPU-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H34F2N2OSSi/c1-32(2,3)10-7-18-14-24(31-17-18)25(8-5-4-6-9-25)29-16-23(30)22(28)13-19-11-20(26)15-21(27)12-19/h11-12,14-15,17,22-23,29-30H,4-6,8-9,13,16,28H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol?
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol has a molecular weight of 476.71 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-ol is sourced from PubChem (CID 58591260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).