N-[5-(4,4-difluorocyclohexyl)-3-hydroxy-6-(hydroxyamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]quinoxaline-2-carboxamide

C25H28F2N4O4S — CID 57245047

IUPACN-[5-(4,4-difluorocyclohexyl)-3-hydroxy-6-(hydroxyamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]quinoxaline-2-carboxamide
SMILESO=C(NC(Cc1cccs1)C(O)CC(C(=O)NO)C1CCC(F)(F)CC1)c1cnc2ccccc2n1
InChIInChI=1S/C25H28F2N4O4S/c26-25(27)9-7-15(8-10-25)17(23(33)31-35)13-22(32)20(12-16-4-3-11-36-16)30-24(34)21-14-28-18-5-1-2-6-19(18)29-21/h1-6,11,14-15,17,20,22,32,35H,7-10,12-13H2,(H,30,34)(H,31,33)
InChIKeyPQCPQKIFWWAXGZ-UHFFFAOYSA-N
MW518.59 g/mol
LogP3.73
Rot. Bonds9

About N-[5-(4,4-difluorocyclohexyl)-3-hydroxy-6-(hydroxyamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]quinoxaline-2-carboxamide

N-[5-(4,4-difluorocyclohexyl)-3-hydroxy-6-(hydroxyamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]quinoxaline-2-carboxamide (PubChem CID 57245047) has the molecular formula C25H28F2N4O4S and a molecular weight of 518.59 g/mol. Its IUPAC name is N-[5-(4,4-difluorocyclohexyl)-3-hydroxy-6-(hydroxyamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4,4-difluorocyclohexyl)-3-hydroxy-6-(hydroxyamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]quinoxaline-2-carboxamide
PubChem CID57245047
Molecular FormulaC25H28F2N4O4S
Molecular Weight518.59 g/mol
Exact Mass518.18
IUPAC NameN-[5-(4,4-difluorocyclohexyl)-3-hydroxy-6-(hydroxyamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]quinoxaline-2-carboxamide
SMILESO=C(NC(Cc1cccs1)C(O)CC(C(=O)NO)C1CCC(F)(F)CC1)c1cnc2ccccc2n1
InChIInChI=1S/C25H28F2N4O4S/c26-25(27)9-7-15(8-10-25)17(23(33)31-35)13-22(32)20(12-16-4-3-11-36-16)30-24(34)21-14-28-18-5-1-2-6-19(18)29-21/h1-6,11,14-15,17,20,22,32,35H,7-10,12-13H2,(H,30,34)(H,31,33)
InChIKeyPQCPQKIFWWAXGZ-UHFFFAOYSA-N
XLogP3.73
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-[5-(4,4-difluorocyclohexyl)-3-hydroxy-6-(hydroxyamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]quinoxaline-2-carboxamide?
The IUPAC name of N-[5-(4,4-difluorocyclohexyl)-3-hydroxy-6-(hydroxyamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]quinoxaline-2-carboxamide (CID 57245047) is N-[5-(4,4-difluorocyclohexyl)-3-hydroxy-6-(hydroxyamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[5-(4,4-difluorocyclohexyl)-3-hydroxy-6-(hydroxyamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[5-(4,4-difluorocyclohexyl)-3-hydroxy-6-(hydroxyamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]quinoxaline-2-carboxamide is O=C(NC(Cc1cccs1)C(O)CC(C(=O)NO)C1CCC(F)(F)CC1)c1cnc2ccccc2n1.
What is the InChIKey of N-[5-(4,4-difluorocyclohexyl)-3-hydroxy-6-(hydroxyamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]quinoxaline-2-carboxamide?
The InChIKey is PQCPQKIFWWAXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O4S/c26-25(27)9-7-15(8-10-25)17(23(33)31-35)13-22(32)20(12-16-4-3-11-36-16)30-24(34)21-14-28-18-5-1-2-6-19(18)29-21/h1-6,11,14-15,17,20,22,32,35H,7-10,12-13H2,(H,30,34)(H,31,33).
What are the key properties of N-[5-(4,4-difluorocyclohexyl)-3-hydroxy-6-(hydroxyamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]quinoxaline-2-carboxamide?
N-[5-(4,4-difluorocyclohexyl)-3-hydroxy-6-(hydroxyamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]quinoxaline-2-carboxamide has a molecular weight of 518.59 g/mol, XLogP of 3.73, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4,4-difluorocyclohexyl)-3-hydroxy-6-(hydroxyamino)-6-oxo-1-thiophen-2-ylhexan-2-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 57245047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).