2-(3-chlorophenyl)-N-(3,5-difluorophenyl)-1-(1-hydroxypyridin-1-ium-2-yl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide

C25H22ClF2N4O3+ — CID 59688463

IUPAC2-(3-chlorophenyl)-N-(3,5-difluorophenyl)-1-(1-hydroxypyridin-1-ium-2-yl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide
SMILESO=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)C(=O)N(c1cccc(Cl)c1)C2c1cccc[n+]1O
InChIInChI=1S/C25H21ClF2N4O3/c26-16-4-3-5-20(12-16)32-22(21-6-1-2-9-31(21)35)25(23(32)33)7-10-30(11-8-25)24(34)29-19-14-17(27)13-18(28)15-19/h1-6,9,12-15,22H,7-8,10-11H2,(H-,29,34,35)/p+1
InChIKeyIBILLBBFGLZZHG-UHFFFAOYSA-O
MW499.93 g/mol
LogP4.55
Rot. Bonds3

About 2-(3-chlorophenyl)-N-(3,5-difluorophenyl)-1-(1-hydroxypyridin-1-ium-2-yl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide

2-(3-chlorophenyl)-N-(3,5-difluorophenyl)-1-(1-hydroxypyridin-1-ium-2-yl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide (PubChem CID 59688463) has the molecular formula C25H22ClF2N4O3+ and a molecular weight of 499.93 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-(3,5-difluorophenyl)-1-(1-hydroxypyridin-1-ium-2-yl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-(3,5-difluorophenyl)-1-(1-hydroxypyridin-1-ium-2-yl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide
PubChem CID59688463
Molecular FormulaC25H22ClF2N4O3+
Molecular Weight499.93 g/mol
Exact Mass499.13
IUPAC Name2-(3-chlorophenyl)-N-(3,5-difluorophenyl)-1-(1-hydroxypyridin-1-ium-2-yl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide
SMILESO=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)C(=O)N(c1cccc(Cl)c1)C2c1cccc[n+]1O
InChIInChI=1S/C25H21ClF2N4O3/c26-16-4-3-5-20(12-16)32-22(21-6-1-2-9-31(21)35)25(23(32)33)7-10-30(11-8-25)24(34)29-19-14-17(27)13-18(28)15-19/h1-6,9,12-15,22H,7-8,10-11H2,(H-,29,34,35)/p+1
InChIKeyIBILLBBFGLZZHG-UHFFFAOYSA-O
XLogP4.55
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-(3,5-difluorophenyl)-1-(1-hydroxypyridin-1-ium-2-yl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-N-(3,5-difluorophenyl)-1-(1-hydroxypyridin-1-ium-2-yl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide (CID 59688463) is 2-(3-chlorophenyl)-N-(3,5-difluorophenyl)-1-(1-hydroxypyridin-1-ium-2-yl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-(3,5-difluorophenyl)-1-(1-hydroxypyridin-1-ium-2-yl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-(3,5-difluorophenyl)-1-(1-hydroxypyridin-1-ium-2-yl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide is O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)C(=O)N(c1cccc(Cl)c1)C2c1cccc[n+]1O.
What is the InChIKey of 2-(3-chlorophenyl)-N-(3,5-difluorophenyl)-1-(1-hydroxypyridin-1-ium-2-yl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide?
The InChIKey is IBILLBBFGLZZHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21ClF2N4O3/c26-16-4-3-5-20(12-16)32-22(21-6-1-2-9-31(21)35)25(23(32)33)7-10-30(11-8-25)24(34)29-19-14-17(27)13-18(28)15-19/h1-6,9,12-15,22H,7-8,10-11H2,(H-,29,34,35)/p+1.
What are the key properties of 2-(3-chlorophenyl)-N-(3,5-difluorophenyl)-1-(1-hydroxypyridin-1-ium-2-yl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide?
2-(3-chlorophenyl)-N-(3,5-difluorophenyl)-1-(1-hydroxypyridin-1-ium-2-yl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide has a molecular weight of 499.93 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-(3,5-difluorophenyl)-1-(1-hydroxypyridin-1-ium-2-yl)-3-oxo-2,7-diazaspiro[3.5]nonane-7-carboxamide is sourced from PubChem (CID 59688463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).