N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-5-(trifluoromethyl)pyridine-2-carboxamide

C21H20F3N5O3 — CID 166061090

IUPACN-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILES[H]/N=C(\NC(=O)c1ccc(C(F)(F)F)cn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C21H20F3N5O3/c22-21(23,24)14-6-8-16(26-10-14)19(30)27-18(25)17-9-7-15-11-28(17)20(31)29(15)32-12-13-4-2-1-3-5-13/h1-6,8,10,15,17H,7,9,11-12H2,(H2,25,27,30)/t15-,17+/m1/s1
InChIKeyJSNVOJKSFQWUSM-WBVHZDCISA-N
MW447.42 g/mol
LogP3.21
Rot. Bonds5

About N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-5-(trifluoromethyl)pyridine-2-carboxamide

N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 166061090) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID166061090
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC NameN-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILES[H]/N=C(\NC(=O)c1ccc(C(F)(F)F)cn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C21H20F3N5O3/c22-21(23,24)14-6-8-16(26-10-14)19(30)27-18(25)17-9-7-15-11-28(17)20(31)29(15)32-12-13-4-2-1-3-5-13/h1-6,8,10,15,17H,7,9,11-12H2,(H2,25,27,30)/t15-,17+/m1/s1
InChIKeyJSNVOJKSFQWUSM-WBVHZDCISA-N
XLogP3.21
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-5-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Related Compounds

(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]benzamide
CID 170348807
7-oxo-6-phenylmethoxy-N'-pyridin-3-yl-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 123822552
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
sodium [(2S,5R)-7-oxo-2-[N-[6-(trifluoromethyl)pyridine-3-carbonyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 166061152
(2S,5R)-7-oxo-6-phenylmethoxy-N-propyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 166570955
2-chloro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;2-fluoro-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;bis(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid)
CID 167606100
(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 144643530
(2S,5R)-N'-butanoyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 135242970
(2S,5R)-N'-[2-(hydroxymethyl)imidazole-1-carbonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 135344178
N-acetyl-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 140620393
N-[amino-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methylidene]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 174146632

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 166061090) is N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-5-(trifluoromethyl)pyridine-2-carboxamide is [H]/N=C(\NC(=O)c1ccc(C(F)(F)F)cn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is JSNVOJKSFQWUSM-WBVHZDCISA-N. The full InChI is InChI=1S/C21H20F3N5O3/c22-21(23,24)14-6-8-16(26-10-14)19(30)27-18(25)17-9-7-15-11-28(17)20(31)29(15)32-12-13-4-2-1-3-5-13/h1-6,8,10,15,17H,7,9,11-12H2,(H2,25,27,30)/t15-,17+/m1/s1.
What are the key properties of N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 447.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 166061090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).