4-[3-acetamido-5-(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid

C15H15F3N2O5 — CID 120521872

IUPAC4-[3-acetamido-5-(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid
SMILESCC(=O)Nc1cc(C(=O)N2CCOCC2C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C15H15F3N2O5/c1-8(21)19-11-5-9(4-10(6-11)15(16,17)18)13(22)20-2-3-25-7-12(20)14(23)24/h4-6,12H,2-3,7H2,1H3,(H,19,21)(H,23,24)
InChIKeyAVYGCCBYJWGICM-UHFFFAOYSA-N
MW360.29 g/mol
LogP1.59
Rot. Bonds3

About 4-[3-acetamido-5-(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid

4-[3-acetamido-5-(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid (PubChem CID 120521872) has the molecular formula C15H15F3N2O5 and a molecular weight of 360.29 g/mol. Its IUPAC name is 4-[3-acetamido-5-(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-acetamido-5-(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid
PubChem CID120521872
Molecular FormulaC15H15F3N2O5
Molecular Weight360.29 g/mol
Exact Mass360.09
IUPAC Name4-[3-acetamido-5-(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid
SMILESCC(=O)Nc1cc(C(=O)N2CCOCC2C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C15H15F3N2O5/c1-8(21)19-11-5-9(4-10(6-11)15(16,17)18)13(22)20-2-3-25-7-12(20)14(23)24/h4-6,12H,2-3,7H2,1H3,(H,19,21)(H,23,24)
InChIKeyAVYGCCBYJWGICM-UHFFFAOYSA-N
XLogP1.59
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid
CID 119216480
4-(3,5-dihydroxybenzoyl)morpholine-3-carboxylic acid
CID 107702659
N-[3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)phenyl]acetamide
CID 119632784
[3,5-bis(trifluoromethyl)phenyl]-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 71785811
[3,5-bis(trifluoromethyl)phenyl]-[(3S)-3-(hydroxymethyl)morpholin-4-yl]methanone
CID 97040164
N-[3-(4-aminopiperidine-1-carbonyl)-5-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119374898
(3S)-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]morpholine-3-carboxylic acid
CID 125133041
(3R)-4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylic acid
CID 124513317
(3R)-4-(4-fluoro-3-methylbenzoyl)morpholine-3-carboxylic acid
CID 124513507
4-(3-bromo-5-methylbenzoyl)morpholine-3-carboxylic acid
CID 113460502
[3-(morpholine-4-carbonyl)-5-(trifluoromethyl)phenyl]urea
CID 154061732
4-[4-(tert-butylsulfamoyl)benzoyl]morpholine-3-carboxylic acid
CID 119216050

Frequently Asked Questions

What is the IUPAC name of 4-[3-acetamido-5-(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[3-acetamido-5-(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid (CID 120521872) is 4-[3-acetamido-5-(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[3-acetamido-5-(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[3-acetamido-5-(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid is CC(=O)Nc1cc(C(=O)N2CCOCC2C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-acetamido-5-(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid?
The InChIKey is AVYGCCBYJWGICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O5/c1-8(21)19-11-5-9(4-10(6-11)15(16,17)18)13(22)20-2-3-25-7-12(20)14(23)24/h4-6,12H,2-3,7H2,1H3,(H,19,21)(H,23,24).
What are the key properties of 4-[3-acetamido-5-(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid?
4-[3-acetamido-5-(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid has a molecular weight of 360.29 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-acetamido-5-(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 120521872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).