3-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzoic acid

C24H21F3N2O6 — CID 126669353

IUPAC3-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1ccc(OC(F)(F)F)cc1NC(=O)NCc1ccccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C24H21F3N2O6/c1-33-21-10-9-18(35-24(25,26)27)12-19(21)29-23(32)28-13-17-6-2-3-8-20(17)34-14-15-5-4-7-16(11-15)22(30)31/h2-12H,13-14H2,1H3,(H,30,31)(H2,28,29,32)
InChIKeyMDZHUNNKEHRWBY-UHFFFAOYSA-N
MW490.43 g/mol
LogP5.19
Rot. Bonds9

About 3-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzoic acid

3-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126669353) has the molecular formula C24H21F3N2O6 and a molecular weight of 490.43 g/mol. Its IUPAC name is 3-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzoic acid
PubChem CID126669353
Molecular FormulaC24H21F3N2O6
Molecular Weight490.43 g/mol
Exact Mass490.14
IUPAC Name3-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1ccc(OC(F)(F)F)cc1NC(=O)NCc1ccccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C24H21F3N2O6/c1-33-21-10-9-18(35-24(25,26)27)12-19(21)29-23(32)28-13-17-6-2-3-8-20(17)34-14-15-5-4-7-16(11-15)22(30)31/h2-12H,13-14H2,1H3,(H,30,31)(H2,28,29,32)
InChIKeyMDZHUNNKEHRWBY-UHFFFAOYSA-N
XLogP5.19
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.43
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide
CID 126669737
1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]urea
CID 126669515
1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-[[4-[4-(methylamino)butanoyl]phenyl]methoxy]phenyl]methyl]urea
CID 147615367
N-[2-(dimethylamino)ethyl]-4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide
CID 126669725
[4-[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]benzoyl]azanium
CID 145268886
1-[2-methoxy-5-(trifluoromethoxymethyl)phenyl]-3-[[2-(4-methylphenoxy)phenyl]methyl]urea
CID 135215449
3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
3-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987653
4-[2-[[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide
CID 126669544
1-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]urea
CID 126669722
1-benzyl-3-(5-fluoro-2-methoxyphenyl)urea
CID 110774465
1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55816924

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzoic acid (CID 126669353) is 3-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzoic acid is COc1ccc(OC(F)(F)F)cc1NC(=O)NCc1ccccc1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is MDZHUNNKEHRWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O6/c1-33-21-10-9-18(35-24(25,26)27)12-19(21)29-23(32)28-13-17-6-2-3-8-20(17)34-14-15-5-4-7-16(11-15)22(30)31/h2-12H,13-14H2,1H3,(H,30,31)(H2,28,29,32).
What are the key properties of 3-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzoic acid?
3-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 490.43 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126669353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).