4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid

C19H19F3N2O4 — CID 122007469

IUPAC4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NCc1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O4/c20-19(21,22)12-28-11-15-3-1-2-14(8-15)10-24-18(27)23-9-13-4-6-16(7-5-13)17(25)26/h1-8H,9-12H2,(H,25,26)(H2,23,24,27)
InChIKeyBHPVFEXOAIJPNO-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.46
Rot. Bonds8

About 4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid

4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid (PubChem CID 122007469) has the molecular formula C19H19F3N2O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is 4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid
PubChem CID122007469
Molecular FormulaC19H19F3N2O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Name4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NCc1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O4/c20-19(21,22)12-28-11-15-3-1-2-14(8-15)10-24-18(27)23-9-13-4-6-16(7-5-13)17(25)26/h1-8H,9-12H2,(H,25,26)(H2,23,24,27)
InChIKeyBHPVFEXOAIJPNO-UHFFFAOYSA-N
XLogP3.46
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24664664
2-methyl-3-oxo-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]propanoic acid
CID 122066448
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
1-[(2-methylphenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24612899
N-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)phenyl]methanamine
CID 62444453
methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid
CID 159461011
4-[2-[[3-[[(4-carboxyanilino)carbamoylamino]methyl]phenyl]methylcarbamoyl]hydrazinyl]benzoic acid
CID 56640323
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857914
2-amino-3-methoxy-N-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 120993277
1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 94819665
4-[(2,2,2-trifluoroethoxyamino)methyl]benzoic acid
CID 82711773
3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid
CID 63228003

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid (CID 122007469) is 4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid is O=C(NCc1ccc(C(=O)O)cc1)NCc1cccc(COCC(F)(F)F)c1.
What is the InChIKey of 4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid?
The InChIKey is BHPVFEXOAIJPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4/c20-19(21,22)12-28-11-15-3-1-2-14(8-15)10-24-18(27)23-9-13-4-6-16(7-5-13)17(25)26/h1-8H,9-12H2,(H,25,26)(H2,23,24,27).
What are the key properties of 4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid?
4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid has a molecular weight of 396.37 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122007469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).