4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid

C15H16F3NO5 — CID 120541744

IUPAC4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C15H16F3NO5/c16-15(17,18)24-11-4-2-1-3-10(11)12(20)19-9-14(13(21)22)5-7-23-8-6-14/h1-4H,5-9H2,(H,19,20)(H,21,22)
InChIKeyWBESJTHGMUSYLE-UHFFFAOYSA-N
MW347.29 g/mol
LogP2.20
Rot. Bonds5

About 4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid

4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120541744) has the molecular formula C15H16F3NO5 and a molecular weight of 347.29 g/mol. Its IUPAC name is 4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120541744
Molecular FormulaC15H16F3NO5
Molecular Weight347.29 g/mol
Exact Mass347.10
IUPAC Name4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C15H16F3NO5/c16-15(17,18)24-11-4-2-1-3-10(11)12(20)19-9-14(13(21)22)5-7-23-8-6-14/h1-4H,5-9H2,(H,19,20)(H,21,22)
InChIKeyWBESJTHGMUSYLE-UHFFFAOYSA-N
XLogP2.20
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543771
4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438483
4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 82809123
N-benzyl-2-(trifluoromethoxy)benzamide
CID 174848356
1-[[[2-(difluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544682
4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438299
4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid
CID 120543387
4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438527
4-[[[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120542790
4-[[(2-hydroxybenzoyl)amino]methyl]oxane-4-carboxamide
CID 136577715
4-(phenylmethoxycarbonylaminomethyl)oxane-4-carboxylic acid
CID 91667078
4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438197

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid (CID 120541744) is 4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)c1ccccc1OC(F)(F)F.
What is the InChIKey of 4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is WBESJTHGMUSYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO5/c16-15(17,18)24-11-4-2-1-3-10(11)12(20)19-9-14(13(21)22)5-7-23-8-6-14/h1-4H,5-9H2,(H,19,20)(H,21,22).
What are the key properties of 4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 347.29 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120541744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).