4-[benzyl(methyl)amino]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

C24H20F4N2O5 — CID 146053571

IUPAC4-[benzyl(methyl)amino]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccccc1)c1ccc(C(=O)O)cc1NC(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19FN2O3.C2HF3O2/c1-25(14-15-5-3-2-4-6-15)20-12-9-17(22(27)28)13-19(20)24-21(26)16-7-10-18(23)11-8-16;3-2(4,5)1(6)7/h2-13H,14H2,1H3,(H,24,26)(H,27,28);(H,6,7)
InChIKeyMFHMUQHIKHKEEE-UHFFFAOYSA-N
MW492.43 g/mol
LogP5.05
Rot. Bonds6

About 4-[benzyl(methyl)amino]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

4-[benzyl(methyl)amino]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146053571) has the molecular formula C24H20F4N2O5 and a molecular weight of 492.43 g/mol. Its IUPAC name is 4-[benzyl(methyl)amino]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[benzyl(methyl)amino]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146053571
Molecular FormulaC24H20F4N2O5
Molecular Weight492.43 g/mol
Exact Mass492.13
IUPAC Name4-[benzyl(methyl)amino]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccccc1)c1ccc(C(=O)O)cc1NC(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19FN2O3.C2HF3O2/c1-25(14-15-5-3-2-4-6-15)20-12-9-17(22(27)28)13-19(20)24-21(26)16-7-10-18(23)11-8-16;3-2(4,5)1(6)7/h2-13H,14H2,1H3,(H,24,26)(H,27,28);(H,6,7)
InChIKeyMFHMUQHIKHKEEE-UHFFFAOYSA-N
XLogP5.05
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.43
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)amino]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[benzyl(methyl)amino]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146053571) is 4-[benzyl(methyl)amino]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[benzyl(methyl)amino]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[benzyl(methyl)amino]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is CN(Cc1ccccc1)c1ccc(C(=O)O)cc1NC(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[benzyl(methyl)amino]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MFHMUQHIKHKEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3.C2HF3O2/c1-25(14-15-5-3-2-4-6-15)20-12-9-17(22(27)28)13-19(20)24-21(26)16-7-10-18(23)11-8-16;3-2(4,5)1(6)7/h2-13H,14H2,1H3,(H,24,26)(H,27,28);(H,6,7).
What are the key properties of 4-[benzyl(methyl)amino]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
4-[benzyl(methyl)amino]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 492.43 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methyl)amino]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146053571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).