N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-phenoxyacetamide;hydrochloride

C18H24ClF4N3O3 — CID 86596629

IUPACN-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-phenoxyacetamide;hydrochloride
SMILESCl.N[C@@H](CCCCNC(=O)COc1ccccc1)C(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C18H23F4N3O3.ClH/c19-17(20)11-25(12-18(17,21)22)16(27)14(23)8-4-5-9-24-15(26)10-28-13-6-2-1-3-7-13;/h1-3,6-7,14H,4-5,8-12,23H2,(H,24,26);1H/t14-;/m0./s1
InChIKeyDXEJADCIBPCYKF-UQKRIMTDSA-N
MW441.85 g/mol
LogP2.21
Rot. Bonds9

About N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-phenoxyacetamide;hydrochloride

N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-phenoxyacetamide;hydrochloride (PubChem CID 86596629) has the molecular formula C18H24ClF4N3O3 and a molecular weight of 441.85 g/mol. Its IUPAC name is N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-phenoxyacetamide;hydrochloride.

Molecular Properties

Compound NameN-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-phenoxyacetamide;hydrochloride
PubChem CID86596629
Molecular FormulaC18H24ClF4N3O3
Molecular Weight441.85 g/mol
Exact Mass441.14
IUPAC NameN-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-phenoxyacetamide;hydrochloride
SMILESCl.N[C@@H](CCCCNC(=O)COc1ccccc1)C(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C18H23F4N3O3.ClH/c19-17(20)11-25(12-18(17,21)22)16(27)14(23)8-4-5-9-24-15(26)10-28-13-6-2-1-3-7-13;/h1-3,6-7,14H,4-5,8-12,23H2,(H,24,26);1H/t14-;/m0./s1
InChIKeyDXEJADCIBPCYKF-UQKRIMTDSA-N
XLogP2.21
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-thiophen-2-ylacetamide;hydrochloride
CID 87984941
N-[5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]quinoxaline-2-carboxamide
CID 72994390
N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-methoxyquinoxaline-2-carboxamide
CID 90738992
N-(6-bromohexyl)-2-phenoxyacetamide
CID 114008509
methyl (2R)-2,6-bis[(2-phenoxyacetyl)amino]hexanoate
CID 7897076
N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide;hydrochloride
CID 131737938
N-(4-acetamidobutyl)-2-phenoxyacetamide
CID 110358551
N-(3-aminobutyl)-2-[(2-phenoxyacetyl)amino]acetamide
CID 119497991
N-[4-(diethylamino)butyl]-2-phenoxyacetamide
CID 110442217
N-(3-methylbutyl)-2-phenoxyacetamide
CID 2905656
N-(8-oxononyl)-2-phenoxyacetamide
CID 157092159
2-phenoxy-N-(3-sulfamoylpropyl)acetamide
CID 47336951

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-phenoxyacetamide;hydrochloride?
The IUPAC name of N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-phenoxyacetamide;hydrochloride (CID 86596629) is N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-phenoxyacetamide;hydrochloride.
What is the SMILES notation for N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-phenoxyacetamide;hydrochloride?
The canonical SMILES for N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-phenoxyacetamide;hydrochloride is Cl.N[C@@H](CCCCNC(=O)COc1ccccc1)C(=O)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-phenoxyacetamide;hydrochloride?
The InChIKey is DXEJADCIBPCYKF-UQKRIMTDSA-N. The full InChI is InChI=1S/C18H23F4N3O3.ClH/c19-17(20)11-25(12-18(17,21)22)16(27)14(23)8-4-5-9-24-15(26)10-28-13-6-2-1-3-7-13;/h1-3,6-7,14H,4-5,8-12,23H2,(H,24,26);1H/t14-;/m0./s1.
What are the key properties of N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-phenoxyacetamide;hydrochloride?
N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-phenoxyacetamide;hydrochloride has a molecular weight of 441.85 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-phenoxyacetamide;hydrochloride is sourced from PubChem (CID 86596629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).