4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid

C17H15F3N2O5 — CID 10110546

IUPAC4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
SMILESCOc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(C(=O)O)cc1OC
InChIInChI=1S/C17H15F3N2O5/c1-26-13-7-11(15(23)24)12(8-14(13)27-2)22-16(25)21-10-5-3-4-9(6-10)17(18,19)20/h3-8H,1-2H3,(H,23,24)(H2,21,22,25)
InChIKeyGBIZDGBEYXSEAC-UHFFFAOYSA-N
MW384.31 g/mol
LogP4.06
Rot. Bonds5

About 4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid

4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid (PubChem CID 10110546) has the molecular formula C17H15F3N2O5 and a molecular weight of 384.31 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
PubChem CID10110546
Molecular FormulaC17H15F3N2O5
Molecular Weight384.31 g/mol
Exact Mass384.09
IUPAC Name4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
SMILESCOc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(C(=O)O)cc1OC
InChIInChI=1S/C17H15F3N2O5/c1-26-13-7-11(15(23)24)12(8-14(13)27-2)22-16(25)21-10-5-3-4-9(6-10)17(18,19)20/h3-8H,1-2H3,(H,23,24)(H2,21,22,25)
InChIKeyGBIZDGBEYXSEAC-UHFFFAOYSA-N
XLogP4.06
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 10109069
1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2632843
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
5-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 34754187
1-(2,6-dimethoxy-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2741388
2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
N-[2,5-diethoxy-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 5163768
1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 69442962
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid (CID 10110546) is 4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid is COc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(C(=O)O)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid?
The InChIKey is GBIZDGBEYXSEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O5/c1-26-13-7-11(15(23)24)12(8-14(13)27-2)22-16(25)21-10-5-3-4-9(6-10)17(18,19)20/h3-8H,1-2H3,(H,23,24)(H2,21,22,25).
What are the key properties of 4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid?
4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid has a molecular weight of 384.31 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 10110546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).