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

C21H21F3N2O6 — CID 146053623

IUPAC3-[(2-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1C(=O)Nc1cc(C(=O)O)ccc1N1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N2O4.C2HF3O2/c1-13-4-2-3-5-15(13)18(22)20-16-12-14(19(23)24)6-7-17(16)21-8-10-25-11-9-21;3-2(4,5)1(6)7/h2-7,12H,8-11H2,1H3,(H,20,22)(H,23,24);(H,6,7)
InChIKeyNMOBFISLZJUMMG-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.42
Rot. Bonds4

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

3-[(2-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146053623) has the molecular formula C21H21F3N2O6 and a molecular weight of 454.40 g/mol. Its IUPAC name is 3-[(2-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(2-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146053623
Molecular FormulaC21H21F3N2O6
Molecular Weight454.40 g/mol
Exact Mass454.14
IUPAC Name3-[(2-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1C(=O)Nc1cc(C(=O)O)ccc1N1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N2O4.C2HF3O2/c1-13-4-2-3-5-15(13)18(22)20-16-12-14(19(23)24)6-7-17(16)21-8-10-25-11-9-21;3-2(4,5)1(6)7/h2-7,12H,8-11H2,1H3,(H,20,22)(H,23,24);(H,6,7)
InChIKeyNMOBFISLZJUMMG-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

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Related Compounds

3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146053611
N-(5-fluoro-2-morpholin-4-ylphenyl)-2-methylbenzamide
CID 113092681
3-[(2-fluorobenzoyl)amino]-4-morpholin-4-ylbenzoic acid
CID 53052916
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid
CID 46285303
3-[(4-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid
CID 53052846
3-[(4-fluorobenzoyl)amino]-4-morpholin-4-ylbenzoic acid
CID 53052897
2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid
CID 2811007
5-[(2-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid
CID 50807484
3-[(2-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid
CID 50767039
2-methyl-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)benzamide
CID 17173694
3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146074114
N-(5-chloro-2-morpholin-4-ylphenyl)-2-hydroxy-3-methylbenzamide
CID 112809703

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(2-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid (CID 146053623) is 3-[(2-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(2-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(2-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid is Cc1ccccc1C(=O)Nc1cc(C(=O)O)ccc1N1CCOCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(2-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NMOBFISLZJUMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4.C2HF3O2/c1-13-4-2-3-5-15(13)18(22)20-16-12-14(19(23)24)6-7-17(16)21-8-10-25-11-9-21;3-2(4,5)1(6)7/h2-7,12H,8-11H2,1H3,(H,20,22)(H,23,24);(H,6,7).
What are the key properties of 3-[(2-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid?
3-[(2-methylbenzoyl)amino]-4-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 3-[(2-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146053623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).