4-[[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid

C17H19F3N2O5 — CID 120543405

IUPAC4-[[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid
SMILESCC(=O)Nc1cc(C(=O)NCC2(C(=O)O)CCOCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N2O5/c1-10(23)22-13-7-11(6-12(8-13)17(18,19)20)14(24)21-9-16(15(25)26)2-4-27-5-3-16/h6-8H,2-5,9H2,1H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyPIMXEBLOTLZFAA-UHFFFAOYSA-N
MW388.34 g/mol
LogP2.28
Rot. Bonds5

About 4-[[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid

4-[[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120543405) has the molecular formula C17H19F3N2O5 and a molecular weight of 388.34 g/mol. Its IUPAC name is 4-[[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120543405
Molecular FormulaC17H19F3N2O5
Molecular Weight388.34 g/mol
Exact Mass388.12
IUPAC Name4-[[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid
SMILESCC(=O)Nc1cc(C(=O)NCC2(C(=O)O)CCOCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N2O5/c1-10(23)22-13-7-11(6-12(8-13)17(18,19)20)14(24)21-9-16(15(25)26)2-4-27-5-3-16/h6-8H,2-5,9H2,1H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyPIMXEBLOTLZFAA-UHFFFAOYSA-N
XLogP2.28
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542668
3-acetamido-N-(2-amino-2-methylpropyl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 119628226
4-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120541564
4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438418
1-[[[4-(trifluoromethyl)benzoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369259
4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438410
4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107728193
4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107938272
4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 106703986
4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541739
3-acetamido-N-[[4-(methylaminomethyl)phenyl]methyl]-5-(trifluoromethyl)benzamide;hydrochloride
CID 91645432
4-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120543071

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid (CID 120543405) is 4-[[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid is CC(=O)Nc1cc(C(=O)NCC2(C(=O)O)CCOCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is PIMXEBLOTLZFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O5/c1-10(23)22-13-7-11(6-12(8-13)17(18,19)20)14(24)21-9-16(15(25)26)2-4-27-5-3-16/h6-8H,2-5,9H2,1H3,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 4-[[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 388.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120543405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).