N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-yl]acetamide

C27H36F2N2O2SSi — CID 58591299

IUPACN-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C#C[Si](C)(C)C)cs2)CCCCC1
InChIInChI=1S/C27H36F2N2O2SSi/c1-19(32)31-24(14-21-12-22(28)16-23(29)13-21)25(33)17-30-27(9-6-5-7-10-27)26-15-20(18-34-26)8-11-35(2,3)4/h12-13,15-16,18,24-25,30,33H,5-7,9-10,14,17H2,1-4H3,(H,31,32)/t24-,25-/m1/s1
InChIKeyOZXDYTUXTMKIQB-JWQCQUIFSA-N
MW518.75 g/mol
LogP5.11
Rot. Bonds8

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

N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-yl]acetamide (PubChem CID 58591299) has the molecular formula C27H36F2N2O2SSi and a molecular weight of 518.75 g/mol. Its IUPAC name is N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-yl]acetamide
PubChem CID58591299
Molecular FormulaC27H36F2N2O2SSi
Molecular Weight518.75 g/mol
Exact Mass518.22
IUPAC NameN-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C#C[Si](C)(C)C)cs2)CCCCC1
InChIInChI=1S/C27H36F2N2O2SSi/c1-19(32)31-24(14-21-12-22(28)16-23(29)13-21)25(33)17-30-27(9-6-5-7-10-27)26-15-20(18-34-26)8-11-35(2,3)4/h12-13,15-16,18,24-25,30,33H,5-7,9-10,14,17H2,1-4H3,(H,31,32)/t24-,25-/m1/s1
InChIKeyOZXDYTUXTMKIQB-JWQCQUIFSA-N
XLogP5.11
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 55.11
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-yl]acetamide (CID 58591299) is N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-yl]acetamide is CC(=O)N[C@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C#C[Si](C)(C)C)cs2)CCCCC1.
What is the InChIKey of N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-yl]acetamide?
The InChIKey is OZXDYTUXTMKIQB-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H36F2N2O2SSi/c1-19(32)31-24(14-21-12-22(28)16-23(29)13-21)25(33)17-30-27(9-6-5-7-10-27)26-15-20(18-34-26)8-11-35(2,3)4/h12-13,15-16,18,24-25,30,33H,5-7,9-10,14,17H2,1-4H3,(H,31,32)/t24-,25-/m1/s1.
What are the key properties of N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-yl]acetamide?
N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-yl]acetamide has a molecular weight of 518.75 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[4-(2-trimethylsilylethynyl)thiophen-2-yl]cyclohexyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 58591299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).