4-[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]butanoic acid

C19H19F3N2O5 — CID 67488219

IUPAC4-[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H19F3N2O5/c20-19(21,22)29-16-9-5-14(6-10-16)24-18(27)23-12-13-3-7-15(8-4-13)28-11-1-2-17(25)26/h3-10H,1-2,11-12H2,(H,25,26)(H2,23,24,27)
InChIKeyXEYPKQVNTOBEES-UHFFFAOYSA-N
MW412.36 g/mol
LogP4.15
Rot. Bonds9

About 4-[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]butanoic acid

4-[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]butanoic acid (PubChem CID 67488219) has the molecular formula C19H19F3N2O5 and a molecular weight of 412.36 g/mol. Its IUPAC name is 4-[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]butanoic acid
PubChem CID67488219
Molecular FormulaC19H19F3N2O5
Molecular Weight412.36 g/mol
Exact Mass412.12
IUPAC Name4-[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H19F3N2O5/c20-19(21,22)29-16-9-5-14(6-10-16)24-18(27)23-12-13-3-7-15(8-4-13)28-11-1-2-17(25)26/h3-10H,1-2,11-12H2,(H,25,26)(H2,23,24,27)
InChIKeyXEYPKQVNTOBEES-UHFFFAOYSA-N
XLogP4.15
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 43473381
1-(4-fluorophenyl)-3-[(4-propoxyphenyl)methyl]urea
CID 51046163
1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3514022
N-[4-[[[4-(trifluoromethoxy)anilino]carbamoylamino]methyl]phenyl]cyclopropanecarboxamide
CID 30886215
4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424
1-[(2-chlorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3868161
3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502058
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55696660
1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3559637
1-[4-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 5000103
1-(4-chlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
CID 118675219

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]butanoic acid (CID 67488219) is 4-[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]butanoic acid?
The InChIKey is XEYPKQVNTOBEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5/c20-19(21,22)29-16-9-5-14(6-10-16)24-18(27)23-12-13-3-7-15(8-4-13)28-11-1-2-17(25)26/h3-10H,1-2,11-12H2,(H,25,26)(H2,23,24,27).
What are the key properties of 4-[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]butanoic acid?
4-[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]butanoic acid has a molecular weight of 412.36 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 67488219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).