N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-fluorobenzamide

C17H20F5N3O2 — CID 11502070

IUPACN-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-fluorobenzamide
SMILESN[C@@H](CCCCNC(=O)c1cccc(F)c1)C(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C17H20F5N3O2/c18-12-5-3-4-11(8-12)14(26)24-7-2-1-6-13(23)15(27)25-9-16(19,20)17(21,22)10-25/h3-5,8,13H,1-2,6-7,9-10,23H2,(H,24,26)/t13-/m0/s1
InChIKeyRHHRHPXOXGLCEJ-ZDUSSCGKSA-N
MW393.36 g/mol
LogP2.17
Rot. Bonds7

About N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-fluorobenzamide

N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-fluorobenzamide (PubChem CID 11502070) has the molecular formula C17H20F5N3O2 and a molecular weight of 393.36 g/mol. Its IUPAC name is N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-fluorobenzamide
PubChem CID11502070
Molecular FormulaC17H20F5N3O2
Molecular Weight393.36 g/mol
Exact Mass393.15
IUPAC NameN-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-fluorobenzamide
SMILESN[C@@H](CCCCNC(=O)c1cccc(F)c1)C(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C17H20F5N3O2/c18-12-5-3-4-11(8-12)14(26)24-7-2-1-6-13(23)15(27)25-9-16(19,20)17(21,22)10-25/h3-5,8,13H,1-2,6-7,9-10,23H2,(H,24,26)/t13-/m0/s1
InChIKeyRHHRHPXOXGLCEJ-ZDUSSCGKSA-N
XLogP2.17
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[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]-2-phenoxyacetamide;hydrochloride
CID 86596629
N-[3-(4-aminopentanoylamino)propyl]-3-fluorobenzamide
CID 120562623
3-fluoro-N-octadecylbenzamide
CID 91711883
(1S,5S)-N-[3-[(3-fluorobenzoyl)amino]propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 98203726
N-(3-amino-4-methoxybutyl)-3-fluorobenzamide
CID 106243471
N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide
CID 59988071
N-(3-amino-3-phenylpropyl)-3-fluorobenzamide
CID 80506781
3-fluoro-N-[3-(methylamino)propyl]benzamide
CID 43600651
N-[3-[(3-fluorobenzoyl)amino]propyl]-3-methylpyrrolidine-1-carboxamide
CID 86937809
N-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propyl]-3-fluorobenzamide;hydrochloride
CID 119323433
N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide;hydrochloride
CID 131737938

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-fluorobenzamide?
The IUPAC name of N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-fluorobenzamide (CID 11502070) is N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-fluorobenzamide.
What is the SMILES notation for N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-fluorobenzamide?
The canonical SMILES for N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-fluorobenzamide is N[C@@H](CCCCNC(=O)c1cccc(F)c1)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]-3-fluorobenzamide?
The InChIKey is RHHRHPXOXGLCEJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20F5N3O2/c18-12-5-3-4-11(8-12)14(26)24-7-2-1-6-13(23)15(27)25-9-16(19,20)17(21,22)10-25/h3-5,8,13H,1-2,6-7,9-10,23H2,(H,24,26)/t13-/m0/s1.
What are the key properties of N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-fluorobenzamide?
N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-fluorobenzamide has a molecular weight of 393.36 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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]-3-fluorobenzamide is sourced from PubChem (CID 11502070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).