5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid

C17H9F6NO5 — CID 45428652

IUPAC5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(=O)O)c1
InChIInChI=1S/C17H9F6NO5/c18-16(19,20)10-2-7(3-11(6-10)17(21,22)23)13(25)24-12-4-8(14(26)27)1-9(5-12)15(28)29/h1-6H,(H,24,25)(H,26,27)(H,28,29)
InChIKeyCLCSHBLQTAJCIJ-UHFFFAOYSA-N
MW421.25 g/mol
LogP4.37
Rot. Bonds4

About 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid

5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 45428652) has the molecular formula C17H9F6NO5 and a molecular weight of 421.25 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID45428652
Molecular FormulaC17H9F6NO5
Molecular Weight421.25 g/mol
Exact Mass421.04
IUPAC Name5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(=O)O)c1
InChIInChI=1S/C17H9F6NO5/c18-16(19,20)10-2-7(3-11(6-10)17(21,22)23)13(25)24-12-4-8(14(26)27)1-9(5-12)15(28)29/h1-6H,(H,24,25)(H,26,27)(H,28,29)
InChIKeyCLCSHBLQTAJCIJ-UHFFFAOYSA-N
XLogP4.37
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(thiophene-3-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 61234942
N-(4-acetamidophenyl)-3,5-bis(trifluoromethyl)benzamide
CID 4842174
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
N-(4-carbamoylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 1013270
5-[(4-tert-butylbenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 17361859
CID 70615376
CID 70615376
N-[3,5-bis(trifluoromethyl)phenyl]-4-iodobenzamide
CID 94844570
2-[[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetic acid
CID 45435057
3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 61235682
N-[3,5-bis(trifluoromethyl)phenyl]-4-(dimethylamino)-3,5-difluorobenzamide
CID 2804203
3-bromo-5-[(3,5-dibromobenzoyl)amino]benzoic acid
CID 107971617
N-(4-morpholin-4-ylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2565226

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid (CID 45428652) is 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(=O)O)c1.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is CLCSHBLQTAJCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F6NO5/c18-16(19,20)10-2-7(3-11(6-10)17(21,22)23)13(25)24-12-4-8(14(26)27)1-9(5-12)15(28)29/h1-6H,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid?
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 421.25 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 45428652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).