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

C25H34F2N2O2S — CID 52941360

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccc(C(C)C)s2)CCCCC1
InChIInChI=1S/C25H34F2N2O2S/c1-16(2)23-7-8-24(32-23)25(9-5-4-6-10-25)28-15-22(31)21(29-17(3)30)13-18-11-19(26)14-20(27)12-18/h7-8,11-12,14,16,21-22,28,31H,4-6,9-10,13,15H2,1-3H3,(H,29,30)/t21-,22+/m0/s1
InChIKeyVAKVQVZZOBILEV-FCHUYYIVSA-N
MW464.62 g/mol
LogP5.01
Rot. Bonds9

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide (PubChem CID 52941360) has the molecular formula C25H34F2N2O2S and a molecular weight of 464.62 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide
PubChem CID52941360
Molecular FormulaC25H34F2N2O2S
Molecular Weight464.62 g/mol
Exact Mass464.23
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccc(C(C)C)s2)CCCCC1
InChIInChI=1S/C25H34F2N2O2S/c1-16(2)23-7-8-24(32-23)25(9-5-4-6-10-25)28-15-22(31)21(29-17(3)30)13-18-11-19(26)14-20(27)12-18/h7-8,11-12,14,16,21-22,28,31H,4-6,9-10,13,15H2,1-3H3,(H,29,30)/t21-,22+/m0/s1
InChIKeyVAKVQVZZOBILEV-FCHUYYIVSA-N
XLogP5.01
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.62
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide (CID 52941360) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccc(C(C)C)s2)CCCCC1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide?
The InChIKey is VAKVQVZZOBILEV-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H34F2N2O2S/c1-16(2)23-7-8-24(32-23)25(9-5-4-6-10-25)28-15-22(31)21(29-17(3)30)13-18-11-19(26)14-20(27)12-18/h7-8,11-12,14,16,21-22,28,31H,4-6,9-10,13,15H2,1-3H3,(H,29,30)/t21-,22+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide has a molecular weight of 464.62 g/mol, XLogP of 5.01, 9 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-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 52941360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).