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

C22H28F2N2O2S — CID 52947441

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-2-ylcyclohexyl)amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccs2)CCCCC1
InChIInChI=1S/C22H28F2N2O2S/c1-15(27)26-19(12-16-10-17(23)13-18(24)11-16)20(28)14-25-22(7-3-2-4-8-22)21-6-5-9-29-21/h5-6,9-11,13,19-20,25,28H,2-4,7-8,12,14H2,1H3,(H,26,27)/t19-,20+/m0/s1
InChIKeyABTRYYRXKMVKDI-VQTJNVASSA-N
MW422.54 g/mol
LogP3.88
Rot. Bonds8

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-2-ylcyclohexyl)amino]butan-2-yl]acetamide (PubChem CID 52947441) has the molecular formula C22H28F2N2O2S and a molecular weight of 422.54 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-2-ylcyclohexyl)amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-2-ylcyclohexyl)amino]butan-2-yl]acetamide
PubChem CID52947441
Molecular FormulaC22H28F2N2O2S
Molecular Weight422.54 g/mol
Exact Mass422.18
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-2-ylcyclohexyl)amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccs2)CCCCC1
InChIInChI=1S/C22H28F2N2O2S/c1-15(27)26-19(12-16-10-17(23)13-18(24)11-16)20(28)14-25-22(7-3-2-4-8-22)21-6-5-9-29-21/h5-6,9-11,13,19-20,25,28H,2-4,7-8,12,14H2,1H3,(H,26,27)/t19-,20+/m0/s1
InChIKeyABTRYYRXKMVKDI-VQTJNVASSA-N
XLogP3.88
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-2-ylcyclohexyl)amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-2-ylcyclohexyl)amino]butan-2-yl]acetamide (CID 52947441) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-2-ylcyclohexyl)amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-2-ylcyclohexyl)amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-2-ylcyclohexyl)amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccs2)CCCCC1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-2-ylcyclohexyl)amino]butan-2-yl]acetamide?
The InChIKey is ABTRYYRXKMVKDI-VQTJNVASSA-N. The full InChI is InChI=1S/C22H28F2N2O2S/c1-15(27)26-19(12-16-10-17(23)13-18(24)11-16)20(28)14-25-22(7-3-2-4-8-22)21-6-5-9-29-21/h5-6,9-11,13,19-20,25,28H,2-4,7-8,12,14H2,1H3,(H,26,27)/t19-,20+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-2-ylcyclohexyl)amino]butan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-2-ylcyclohexyl)amino]butan-2-yl]acetamide has a molecular weight of 422.54 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-2-ylcyclohexyl)amino]butan-2-yl]acetamide is sourced from PubChem (CID 52947441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).