prop-2-ynyl 5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-morpholin-4-ylbenzoate

C17H17F3N2O4 — CID 91677222

IUPACprop-2-ynyl 5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-morpholin-4-ylbenzoate
SMILESC#CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C17H17F3N2O4/c1-3-8-26-15(23)13-11-12(21(2)16(24)17(18,19)20)4-5-14(13)22-6-9-25-10-7-22/h1,4-5,11H,6-10H2,2H3
InChIKeyOCZPXGRPGNGPBW-UHFFFAOYSA-N
MW370.33 g/mol
LogP1.84
Rot. Bonds4

About prop-2-ynyl 5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-morpholin-4-ylbenzoate

prop-2-ynyl 5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-morpholin-4-ylbenzoate (PubChem CID 91677222) has the molecular formula C17H17F3N2O4 and a molecular weight of 370.33 g/mol. Its IUPAC name is prop-2-ynyl 5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Nameprop-2-ynyl 5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-morpholin-4-ylbenzoate
PubChem CID91677222
Molecular FormulaC17H17F3N2O4
Molecular Weight370.33 g/mol
Exact Mass370.11
IUPAC Nameprop-2-ynyl 5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-morpholin-4-ylbenzoate
SMILESC#CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C17H17F3N2O4/c1-3-8-26-15(23)13-11-12(21(2)16(24)17(18,19)20)4-5-14(13)22-6-9-25-10-7-22/h1,4-5,11H,6-10H2,2H3
InChIKeyOCZPXGRPGNGPBW-UHFFFAOYSA-N
XLogP1.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-ynyl 2-(dimethylamino)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 91677294
N-(3-cyano-4-morpholin-4-ylphenyl)-2,2,2-trifluoro-N-methylacetamide
CID 91677372
ethyl 2-(4-ethylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 91677183
prop-2-enyl 2-(4-methylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 91677188
methyl 2-(4-methylpiperidin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 91677120
N-(3-chloro-4-morpholin-4-ylphenyl)-N-ethyl-2,2,2-trifluoroacetamide
CID 91677749
prop-2-ynyl 5-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 91677393
ethyl 2-morpholin-4-yl-4-(trifluoromethyl)benzoate
CID 126483070
propyl 5-isocyanato-2-morpholin-4-ylbenzoate
CID 169353404
cyanomethyl 5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzoate
CID 29201099
ethyl 5-[2-(2-fluorophenyl)-2-oxoethyl]-2-morpholin-4-ylbenzoate
CID 146955630
tert-butyl 3-amino-4-morpholin-4-ylbenzoate
CID 118548695

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-morpholin-4-ylbenzoate?
The IUPAC name of prop-2-ynyl 5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-morpholin-4-ylbenzoate (CID 91677222) is prop-2-ynyl 5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-morpholin-4-ylbenzoate.
What is the SMILES notation for prop-2-ynyl 5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-morpholin-4-ylbenzoate?
The canonical SMILES for prop-2-ynyl 5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-morpholin-4-ylbenzoate is C#CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of prop-2-ynyl 5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-morpholin-4-ylbenzoate?
The InChIKey is OCZPXGRPGNGPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4/c1-3-8-26-15(23)13-11-12(21(2)16(24)17(18,19)20)4-5-14(13)22-6-9-25-10-7-22/h1,4-5,11H,6-10H2,2H3.
What are the key properties of prop-2-ynyl 5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-morpholin-4-ylbenzoate?
prop-2-ynyl 5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-morpholin-4-ylbenzoate has a molecular weight of 370.33 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 91677222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).