N-[[(2R)-oxolan-2-yl]methyl]-N'-[(Z)-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide

C23H23F3N4O5 — CID 126273942

IUPACN-[[(2R)-oxolan-2-yl]methyl]-N'-[(Z)-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
SMILESO=C(COc1ccccc1/C=N\NC(=O)C(=O)NC[C@H]1CCCO1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H23F3N4O5/c24-23(25,26)17-8-2-3-9-18(17)29-20(31)14-35-19-10-4-1-6-15(19)12-28-30-22(33)21(32)27-13-16-7-5-11-34-16/h1-4,6,8-10,12,16H,5,7,11,13-14H2,(H,27,32)(H,29,31)(H,30,33)/b28-12-/t16-/m1/s1
InChIKeyOZBYIFSRLYJACB-NHRHHVFYSA-N
MW492.45 g/mol
LogP2.47
Rot. Bonds8

About N-[[(2R)-oxolan-2-yl]methyl]-N'-[(Z)-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide

N-[[(2R)-oxolan-2-yl]methyl]-N'-[(Z)-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126273942) has the molecular formula C23H23F3N4O5 and a molecular weight of 492.45 g/mol. Its IUPAC name is N-[[(2R)-oxolan-2-yl]methyl]-N'-[(Z)-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-[[(2R)-oxolan-2-yl]methyl]-N'-[(Z)-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
PubChem CID126273942
Molecular FormulaC23H23F3N4O5
Molecular Weight492.45 g/mol
Exact Mass492.16
IUPAC NameN-[[(2R)-oxolan-2-yl]methyl]-N'-[(Z)-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
SMILESO=C(COc1ccccc1/C=N\NC(=O)C(=O)NC[C@H]1CCCO1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H23F3N4O5/c24-23(25,26)17-8-2-3-9-18(17)29-20(31)14-35-19-10-4-1-6-15(19)12-28-30-22(33)21(32)27-13-16-7-5-11-34-16/h1-4,6,8-10,12,16H,5,7,11,13-14H2,(H,27,32)(H,29,31)(H,30,33)/b28-12-/t16-/m1/s1
InChIKeyOZBYIFSRLYJACB-NHRHHVFYSA-N
XLogP2.47
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-[2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126255353
N'-[(Z)-[2-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126264885
N'-[(Z)-[2-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126268961
N'-[(Z)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126255062
N'-[(Z)-[5-bromo-2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126271705
N'-[(Z)-[5-bromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126271160
N'-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126258716
N'-[(Z)-[5-bromo-2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126163243
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 94832447
N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126266827
N'-[(Z)-[3-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126274195
N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126264963

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-oxolan-2-yl]methyl]-N'-[(Z)-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-[[(2R)-oxolan-2-yl]methyl]-N'-[(Z)-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide (CID 126273942) is N-[[(2R)-oxolan-2-yl]methyl]-N'-[(Z)-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-[[(2R)-oxolan-2-yl]methyl]-N'-[(Z)-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-[[(2R)-oxolan-2-yl]methyl]-N'-[(Z)-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide is O=C(COc1ccccc1/C=N\NC(=O)C(=O)NC[C@H]1CCCO1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-[[(2R)-oxolan-2-yl]methyl]-N'-[(Z)-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is OZBYIFSRLYJACB-NHRHHVFYSA-N. The full InChI is InChI=1S/C23H23F3N4O5/c24-23(25,26)17-8-2-3-9-18(17)29-20(31)14-35-19-10-4-1-6-15(19)12-28-30-22(33)21(32)27-13-16-7-5-11-34-16/h1-4,6,8-10,12,16H,5,7,11,13-14H2,(H,27,32)(H,29,31)(H,30,33)/b28-12-/t16-/m1/s1.
What are the key properties of N-[[(2R)-oxolan-2-yl]methyl]-N'-[(Z)-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide?
N-[[(2R)-oxolan-2-yl]methyl]-N'-[(Z)-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 492.45 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-oxolan-2-yl]methyl]-N'-[(Z)-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126273942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).