methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[2-(2-methylphenyl)hydrazinyl]propanoate

C19H20F3N3O4 — CID 11836063

IUPACmethyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[2-(2-methylphenyl)hydrazinyl]propanoate
SMILESCOC(=O)C(NNc1ccccc1C)(NC(=O)c1ccccc1OC)C(F)(F)F
InChIInChI=1S/C19H20F3N3O4/c1-12-8-4-6-10-14(12)24-25-18(17(27)29-3,19(20,21)22)23-16(26)13-9-5-7-11-15(13)28-2/h4-11,24-25H,1-3H3,(H,23,26)
InChIKeyLWKJBNPTWDKEHA-UHFFFAOYSA-N
MW411.38 g/mol
LogP2.78
Rot. Bonds7

About methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[2-(2-methylphenyl)hydrazinyl]propanoate

methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[2-(2-methylphenyl)hydrazinyl]propanoate (PubChem CID 11836063) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[2-(2-methylphenyl)hydrazinyl]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[2-(2-methylphenyl)hydrazinyl]propanoate
PubChem CID11836063
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Namemethyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[2-(2-methylphenyl)hydrazinyl]propanoate
SMILESCOC(=O)C(NNc1ccccc1C)(NC(=O)c1ccccc1OC)C(F)(F)F
InChIInChI=1S/C19H20F3N3O4/c1-12-8-4-6-10-14(12)24-25-18(17(27)29-3,19(20,21)22)23-16(26)13-9-5-7-11-15(13)28-2/h4-11,24-25H,1-3H3,(H,23,26)
InChIKeyLWKJBNPTWDKEHA-UHFFFAOYSA-N
XLogP2.78
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 4671461
[(2-methoxybenzoyl)amino] 2,2,2-trifluoroacetate
CID 141193046
2-methoxy-N-[1-(2-methylanilino)-1-oxopropan-2-yl]benzamide
CID 46745823
methyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[(6-methylpyridin-1-ium-2-yl)amino]propanoate
CID 7301057
5-fluoro-2-methoxy-N-(2-methylphenyl)benzamide
CID 31065487
2-methoxy-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 5020852
N-(2-acetamidophenyl)-2-methoxybenzamide
CID 113093661
N-(1-bromo-2-methylpropan-2-yl)-2-methoxybenzamide
CID 114308173
2-methoxy-N-[(Z)-1-(4-methylphenyl)ethylideneamino]benzamide
CID 6152790
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate
CID 7037440
N-[(2,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 883609
2-methoxybenzohydrazide
CID 24051

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[2-(2-methylphenyl)hydrazinyl]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[2-(2-methylphenyl)hydrazinyl]propanoate (CID 11836063) is methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[2-(2-methylphenyl)hydrazinyl]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[2-(2-methylphenyl)hydrazinyl]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[2-(2-methylphenyl)hydrazinyl]propanoate is COC(=O)C(NNc1ccccc1C)(NC(=O)c1ccccc1OC)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[2-(2-methylphenyl)hydrazinyl]propanoate?
The InChIKey is LWKJBNPTWDKEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4/c1-12-8-4-6-10-14(12)24-25-18(17(27)29-3,19(20,21)22)23-16(26)13-9-5-7-11-15(13)28-2/h4-11,24-25H,1-3H3,(H,23,26).
What are the key properties of methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[2-(2-methylphenyl)hydrazinyl]propanoate?
methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[2-(2-methylphenyl)hydrazinyl]propanoate has a molecular weight of 411.38 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[2-(2-methylphenyl)hydrazinyl]propanoate is sourced from PubChem (CID 11836063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).