4-methyl-3-[[[2-[2-(trifluoromethyl)morpholin-4-yl]acetyl]amino]methyl]benzoic acid

C16H19F3N2O4 — CID 56880859

IUPAC4-methyl-3-[[[2-[2-(trifluoromethyl)morpholin-4-yl]acetyl]amino]methyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1CNC(=O)CN1CCOC(C(F)(F)F)C1
InChIInChI=1S/C16H19F3N2O4/c1-10-2-3-11(15(23)24)6-12(10)7-20-14(22)9-21-4-5-25-13(8-21)16(17,18)19/h2-3,6,13H,4-5,7-9H2,1H3,(H,20,22)(H,23,24)
InChIKeyBNYOZAOLMBRGQV-UHFFFAOYSA-N
MW360.33 g/mol
LogP1.57
Rot. Bonds5

About 4-methyl-3-[[[2-[2-(trifluoromethyl)morpholin-4-yl]acetyl]amino]methyl]benzoic acid

4-methyl-3-[[[2-[2-(trifluoromethyl)morpholin-4-yl]acetyl]amino]methyl]benzoic acid (PubChem CID 56880859) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is 4-methyl-3-[[[2-[2-(trifluoromethyl)morpholin-4-yl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[[2-[2-(trifluoromethyl)morpholin-4-yl]acetyl]amino]methyl]benzoic acid
PubChem CID56880859
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name4-methyl-3-[[[2-[2-(trifluoromethyl)morpholin-4-yl]acetyl]amino]methyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1CNC(=O)CN1CCOC(C(F)(F)F)C1
InChIInChI=1S/C16H19F3N2O4/c1-10-2-3-11(15(23)24)6-12(10)7-20-14(22)9-21-4-5-25-13(8-21)16(17,18)19/h2-3,6,13H,4-5,7-9H2,1H3,(H,20,22)(H,23,24)
InChIKeyBNYOZAOLMBRGQV-UHFFFAOYSA-N
XLogP1.57
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-methyl-3-[[[2-[2-(trifluoromethyl)morpholin-4-yl]acetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-methyl-3-[[(2-piperazin-1-ylacetyl)amino]methyl]benzoic acid
CID 122559628
N-[(4-methylphenyl)methyl]-3-[(2R)-2-(trifluoromethyl)morpholin-4-yl]propanamide
CID 95554541
formic acid;4-methyl-3-[[[2-[3-(methylcarbamoyl)piperidin-1-yl]acetyl]amino]methyl]benzoic acid
CID 154911641
2-[2-(aminomethyl)morpholin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 114395245
3-(benzamidomethyl)-4-methylbenzoic acid
CID 178053095
4-methyl-3-[[[2-[(2R,6R)-6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridin-1-yl]acetyl]amino]methyl]benzoic acid
CID 134695884
1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904532
methyl 4-[2-(benzylamino)-2-oxoethyl]morpholine-2-carboxylate
CID 78925882
1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-1,4-diazepane-6-carboxylic acid
CID 74231746
2-[2-(4-chlorophenyl)morpholin-4-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 60504824
N-[2-(2-methylphenyl)ethyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95333668
N-[(2-methylphenyl)methyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 108996675

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[[2-[2-(trifluoromethyl)morpholin-4-yl]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-methyl-3-[[[2-[2-(trifluoromethyl)morpholin-4-yl]acetyl]amino]methyl]benzoic acid (CID 56880859) is 4-methyl-3-[[[2-[2-(trifluoromethyl)morpholin-4-yl]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[[2-[2-(trifluoromethyl)morpholin-4-yl]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[[[2-[2-(trifluoromethyl)morpholin-4-yl]acetyl]amino]methyl]benzoic acid is Cc1ccc(C(=O)O)cc1CNC(=O)CN1CCOC(C(F)(F)F)C1.
What is the InChIKey of 4-methyl-3-[[[2-[2-(trifluoromethyl)morpholin-4-yl]acetyl]amino]methyl]benzoic acid?
The InChIKey is BNYOZAOLMBRGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4/c1-10-2-3-11(15(23)24)6-12(10)7-20-14(22)9-21-4-5-25-13(8-21)16(17,18)19/h2-3,6,13H,4-5,7-9H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 4-methyl-3-[[[2-[2-(trifluoromethyl)morpholin-4-yl]acetyl]amino]methyl]benzoic acid?
4-methyl-3-[[[2-[2-(trifluoromethyl)morpholin-4-yl]acetyl]amino]methyl]benzoic acid has a molecular weight of 360.33 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[[2-[2-(trifluoromethyl)morpholin-4-yl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 56880859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).