N-[3-[1-(hydroxyamino)-1-oxopropan-2-yl]oxolan-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid

C27H28F3N3O7 — CID 18379418

IUPACN-[3-[1-(hydroxyamino)-1-oxopropan-2-yl]oxolan-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(COc2ccc(C(=O)NC3(C(C)C(=O)NO)CCOC3)cc2)c2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N3O5.C2HF3O2/c1-16-13-19(21-5-3-4-6-22(21)26-16)14-33-20-9-7-18(8-10-20)24(30)27-25(11-12-32-15-25)17(2)23(29)28-31;3-2(4,5)1(6)7/h3-10,13,17,31H,11-12,14-15H2,1-2H3,(H,27,30)(H,28,29);(H,6,7)
InChIKeyJLXCCCJIAQAHRC-UHFFFAOYSA-N
MW563.53 g/mol
LogP3.79
Rot. Bonds7

About N-[3-[1-(hydroxyamino)-1-oxopropan-2-yl]oxolan-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid

N-[3-[1-(hydroxyamino)-1-oxopropan-2-yl]oxolan-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 18379418) has the molecular formula C27H28F3N3O7 and a molecular weight of 563.53 g/mol. Its IUPAC name is N-[3-[1-(hydroxyamino)-1-oxopropan-2-yl]oxolan-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[1-(hydroxyamino)-1-oxopropan-2-yl]oxolan-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid
PubChem CID18379418
Molecular FormulaC27H28F3N3O7
Molecular Weight563.53 g/mol
Exact Mass563.19
IUPAC NameN-[3-[1-(hydroxyamino)-1-oxopropan-2-yl]oxolan-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(COc2ccc(C(=O)NC3(C(C)C(=O)NO)CCOC3)cc2)c2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N3O5.C2HF3O2/c1-16-13-19(21-5-3-4-6-22(21)26-16)14-33-20-9-7-18(8-10-20)24(30)27-25(11-12-32-15-25)17(2)23(29)28-31;3-2(4,5)1(6)7/h3-10,13,17,31H,11-12,14-15H2,1-2H3,(H,27,30)(H,28,29);(H,6,7)
InChIKeyJLXCCCJIAQAHRC-UHFFFAOYSA-N
XLogP3.79
TPSA147.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.53
LogP ≤ 53.79
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-[3-[1-(hydroxyamino)-1-oxopropan-2-yl]oxolan-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[1-(hydroxyamino)-1-oxopropan-2-yl]oxolan-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid (CID 18379418) is N-[3-[1-(hydroxyamino)-1-oxopropan-2-yl]oxolan-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[1-(hydroxyamino)-1-oxopropan-2-yl]oxolan-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[1-(hydroxyamino)-1-oxopropan-2-yl]oxolan-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid is Cc1cc(COc2ccc(C(=O)NC3(C(C)C(=O)NO)CCOC3)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[1-(hydroxyamino)-1-oxopropan-2-yl]oxolan-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is JLXCCCJIAQAHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5.C2HF3O2/c1-16-13-19(21-5-3-4-6-22(21)26-16)14-33-20-9-7-18(8-10-20)24(30)27-25(11-12-32-15-25)17(2)23(29)28-31;3-2(4,5)1(6)7/h3-10,13,17,31H,11-12,14-15H2,1-2H3,(H,27,30)(H,28,29);(H,6,7).
What are the key properties of N-[3-[1-(hydroxyamino)-1-oxopropan-2-yl]oxolan-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid?
N-[3-[1-(hydroxyamino)-1-oxopropan-2-yl]oxolan-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 563.53 g/mol, XLogP of 3.79, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(hydroxyamino)-1-oxopropan-2-yl]oxolan-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18379418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).