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

C16H22ClF4N3O2S — CID 87984941

IUPACN-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-thiophen-2-ylacetamide;hydrochloride
SMILESCl.N[C@@H](CCCCNC(=O)Cc1cccs1)C(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C16H21F4N3O2S.ClH/c17-15(18)9-23(10-16(15,19)20)14(25)12(21)5-1-2-6-22-13(24)8-11-4-3-7-26-11;/h3-4,7,12H,1-2,5-6,8-10,21H2,(H,22,24);1H/t12-;/m0./s1
InChIKeyZWMNMZMLFCXGON-YDALLXLXSA-N
MW431.88 g/mol
LogP2.44
Rot. Bonds8

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

N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-thiophen-2-ylacetamide;hydrochloride (PubChem CID 87984941) has the molecular formula C16H22ClF4N3O2S and a molecular weight of 431.88 g/mol. Its IUPAC name is N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-thiophen-2-ylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-thiophen-2-ylacetamide;hydrochloride
PubChem CID87984941
Molecular FormulaC16H22ClF4N3O2S
Molecular Weight431.88 g/mol
Exact Mass431.11
IUPAC NameN-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-thiophen-2-ylacetamide;hydrochloride
SMILESCl.N[C@@H](CCCCNC(=O)Cc1cccs1)C(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C16H21F4N3O2S.ClH/c17-15(18)9-23(10-16(15,19)20)14(25)12(21)5-1-2-6-22-13(24)8-11-4-3-7-26-11;/h3-4,7,12H,1-2,5-6,8-10,21H2,(H,22,24);1H/t12-;/m0./s1
InChIKeyZWMNMZMLFCXGON-YDALLXLXSA-N
XLogP2.44
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 52.44
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

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CID 90500614
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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-thiophen-2-ylacetamide;hydrochloride?
The IUPAC name of N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-thiophen-2-ylacetamide;hydrochloride (CID 87984941) is N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-thiophen-2-ylacetamide;hydrochloride.
What is the SMILES notation for N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-thiophen-2-ylacetamide;hydrochloride?
The canonical SMILES for N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-thiophen-2-ylacetamide;hydrochloride is Cl.N[C@@H](CCCCNC(=O)Cc1cccs1)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-thiophen-2-ylacetamide;hydrochloride?
The InChIKey is ZWMNMZMLFCXGON-YDALLXLXSA-N. The full InChI is InChI=1S/C16H21F4N3O2S.ClH/c17-15(18)9-23(10-16(15,19)20)14(25)12(21)5-1-2-6-22-13(24)8-11-4-3-7-26-11;/h3-4,7,12H,1-2,5-6,8-10,21H2,(H,22,24);1H/t12-;/m0./s1.
What are the key properties of N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-thiophen-2-ylacetamide;hydrochloride?
N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-thiophen-2-ylacetamide;hydrochloride has a molecular weight of 431.88 g/mol, XLogP of 2.44, 8 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-thiophen-2-ylacetamide;hydrochloride is sourced from PubChem (CID 87984941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).