N-hydroxy-2-oxo-1-(4,4,4-trifluorobutyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine-3-carboxamide

C16H23F3N2O3 — CID 162552596

IUPACN-hydroxy-2-oxo-1-(4,4,4-trifluorobutyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine-3-carboxamide
SMILESO=C(NO)C1=CC2CCCCCCC2N(CCCC(F)(F)F)C1=O
InChIInChI=1S/C16H23F3N2O3/c17-16(18,19)8-5-9-21-13-7-4-2-1-3-6-11(13)10-12(15(21)23)14(22)20-24/h10-11,13,24H,1-9H2,(H,20,22)
InChIKeyNSZWCGJDCMACGD-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.94
Rot. Bonds4

About N-hydroxy-2-oxo-1-(4,4,4-trifluorobutyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine-3-carboxamide

N-hydroxy-2-oxo-1-(4,4,4-trifluorobutyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine-3-carboxamide (PubChem CID 162552596) has the molecular formula C16H23F3N2O3 and a molecular weight of 348.37 g/mol. Its IUPAC name is N-hydroxy-2-oxo-1-(4,4,4-trifluorobutyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-oxo-1-(4,4,4-trifluorobutyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine-3-carboxamide
PubChem CID162552596
Molecular FormulaC16H23F3N2O3
Molecular Weight348.37 g/mol
Exact Mass348.17
IUPAC NameN-hydroxy-2-oxo-1-(4,4,4-trifluorobutyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine-3-carboxamide
SMILESO=C(NO)C1=CC2CCCCCCC2N(CCCC(F)(F)F)C1=O
InChIInChI=1S/C16H23F3N2O3/c17-16(18,19)8-5-9-21-13-7-4-2-1-3-6-11(13)10-12(15(21)23)14(22)20-24/h10-11,13,24H,1-9H2,(H,20,22)
InChIKeyNSZWCGJDCMACGD-UHFFFAOYSA-N
XLogP2.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-oxo-1-(4,4,4-trifluorobutyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine-3-carboxamide?
The IUPAC name of N-hydroxy-2-oxo-1-(4,4,4-trifluorobutyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine-3-carboxamide (CID 162552596) is N-hydroxy-2-oxo-1-(4,4,4-trifluorobutyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine-3-carboxamide.
What is the SMILES notation for N-hydroxy-2-oxo-1-(4,4,4-trifluorobutyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine-3-carboxamide?
The canonical SMILES for N-hydroxy-2-oxo-1-(4,4,4-trifluorobutyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine-3-carboxamide is O=C(NO)C1=CC2CCCCCCC2N(CCCC(F)(F)F)C1=O.
What is the InChIKey of N-hydroxy-2-oxo-1-(4,4,4-trifluorobutyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine-3-carboxamide?
The InChIKey is NSZWCGJDCMACGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O3/c17-16(18,19)8-5-9-21-13-7-4-2-1-3-6-11(13)10-12(15(21)23)14(22)20-24/h10-11,13,24H,1-9H2,(H,20,22).
What are the key properties of N-hydroxy-2-oxo-1-(4,4,4-trifluorobutyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine-3-carboxamide?
N-hydroxy-2-oxo-1-(4,4,4-trifluorobutyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine-3-carboxamide has a molecular weight of 348.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-oxo-1-(4,4,4-trifluorobutyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine-3-carboxamide is sourced from PubChem (CID 162552596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).