N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-buta-1,3-dien-2-yl-6-methyl-2H-1,4-oxazine-5-carboxamide

C20H26F4N4O3 — CID 143006328

IUPACN-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-buta-1,3-dien-2-yl-6-methyl-2H-1,4-oxazine-5-carboxamide
SMILESC=CC(=C)C1=NC(C(=O)NCCCC[C@H](N)C(=O)N2CC(F)(F)C(F)(F)C2)=C(C)OC1
InChIInChI=1S/C20H26F4N4O3/c1-4-12(2)15-9-31-13(3)16(27-15)17(29)26-8-6-5-7-14(25)18(30)28-10-19(21,22)20(23,24)11-28/h4,14H,1-2,5-11,25H2,3H3,(H,26,29)/t14-/m0/s1
InChIKeyDBYPUFHHVNRZCE-AWEZNQCLSA-N
MW446.45 g/mol
LogP2.16
Rot. Bonds9

About N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-buta-1,3-dien-2-yl-6-methyl-2H-1,4-oxazine-5-carboxamide

N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-buta-1,3-dien-2-yl-6-methyl-2H-1,4-oxazine-5-carboxamide (PubChem CID 143006328) has the molecular formula C20H26F4N4O3 and a molecular weight of 446.45 g/mol. Its IUPAC name is N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-buta-1,3-dien-2-yl-6-methyl-2H-1,4-oxazine-5-carboxamide.

Molecular Properties

Compound NameN-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-buta-1,3-dien-2-yl-6-methyl-2H-1,4-oxazine-5-carboxamide
PubChem CID143006328
Molecular FormulaC20H26F4N4O3
Molecular Weight446.45 g/mol
Exact Mass446.19
IUPAC NameN-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-buta-1,3-dien-2-yl-6-methyl-2H-1,4-oxazine-5-carboxamide
SMILESC=CC(=C)C1=NC(C(=O)NCCCC[C@H](N)C(=O)N2CC(F)(F)C(F)(F)C2)=C(C)OC1
InChIInChI=1S/C20H26F4N4O3/c1-4-12(2)15-9-31-13(3)16(27-15)17(29)26-8-6-5-7-14(25)18(30)28-10-19(21,22)20(23,24)11-28/h4,14H,1-2,5-11,25H2,3H3,(H,26,29)/t14-/m0/s1
InChIKeyDBYPUFHHVNRZCE-AWEZNQCLSA-N
XLogP2.16
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]-3-buta-1,3-dien-2-yl-6-methyl-2H-1,4-oxazine-5-carboxamide?
The IUPAC name of N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-buta-1,3-dien-2-yl-6-methyl-2H-1,4-oxazine-5-carboxamide (CID 143006328) is N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-buta-1,3-dien-2-yl-6-methyl-2H-1,4-oxazine-5-carboxamide.
What is the SMILES notation for N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-buta-1,3-dien-2-yl-6-methyl-2H-1,4-oxazine-5-carboxamide?
The canonical SMILES for N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-buta-1,3-dien-2-yl-6-methyl-2H-1,4-oxazine-5-carboxamide is C=CC(=C)C1=NC(C(=O)NCCCC[C@H](N)C(=O)N2CC(F)(F)C(F)(F)C2)=C(C)OC1.
What is the InChIKey of N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-buta-1,3-dien-2-yl-6-methyl-2H-1,4-oxazine-5-carboxamide?
The InChIKey is DBYPUFHHVNRZCE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26F4N4O3/c1-4-12(2)15-9-31-13(3)16(27-15)17(29)26-8-6-5-7-14(25)18(30)28-10-19(21,22)20(23,24)11-28/h4,14H,1-2,5-11,25H2,3H3,(H,26,29)/t14-/m0/s1.
What are the key properties of N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-buta-1,3-dien-2-yl-6-methyl-2H-1,4-oxazine-5-carboxamide?
N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-buta-1,3-dien-2-yl-6-methyl-2H-1,4-oxazine-5-carboxamide has a molecular weight of 446.45 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-buta-1,3-dien-2-yl-6-methyl-2H-1,4-oxazine-5-carboxamide is sourced from PubChem (CID 143006328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).