5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid

C21H21F3N2O6 — CID 146060806

IUPAC5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C(=O)Nc2ccc(N3CCOCC3)c(C(=O)O)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N2O4.C2HF3O2/c1-13-3-2-4-14(11-13)18(22)20-15-5-6-17(16(12-15)19(23)24)21-7-9-25-10-8-21;3-2(4,5)1(6)7/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,23,24);(H,6,7)
InChIKeyGSABDIGFGIRFOA-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.42
Rot. Bonds4

About 5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid

5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060806) has the molecular formula C21H21F3N2O6 and a molecular weight of 454.40 g/mol. Its IUPAC name is 5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146060806
Molecular FormulaC21H21F3N2O6
Molecular Weight454.40 g/mol
Exact Mass454.14
IUPAC Name5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C(=O)Nc2ccc(N3CCOCC3)c(C(=O)O)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N2O4.C2HF3O2/c1-13-3-2-4-14(11-13)18(22)20-15-5-6-17(16(12-15)19(23)24)21-7-9-25-10-8-21;3-2(4,5)1(6)7/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,23,24);(H,6,7)
InChIKeyGSABDIGFGIRFOA-UHFFFAOYSA-N
XLogP3.42
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(3-methylbenzoyl)amino]-2-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060722
5-benzamido-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060849
5-[(3-methylbenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060894
5-[(2-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid
CID 50807484
2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]benzoic acid
CID 46363244
5-benzamido-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060597
2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060604
5-[(4-methylbenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060671
2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(3-methylbenzoyl)amino]benzoic acid
CID 50807439
N-[3-(cyclopentylcarbamoylamino)-4-morpholin-4-ylphenyl]-3-methylbenzamide
CID 46326563
5-methyl-2-morpholin-4-ylbenzoic acid
CID 62516703
5-[(3-chlorobenzoyl)amino]-2-(4-pentan-2-ylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060832

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid (CID 146060806) is 5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid is Cc1cccc(C(=O)Nc2ccc(N3CCOCC3)c(C(=O)O)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GSABDIGFGIRFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4.C2HF3O2/c1-13-3-2-4-14(11-13)18(22)20-15-5-6-17(16(12-15)19(23)24)21-7-9-25-10-8-21;3-2(4,5)1(6)7/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,23,24);(H,6,7).
What are the key properties of 5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid?
5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 454.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).