3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid

C23H25F3N2O5 — CID 146053611

IUPAC3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1C(=O)Nc1cc(C(=O)O)ccc1N1CCC(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O3.C2HF3O2/c1-14-9-11-23(12-10-14)19-8-7-16(21(25)26)13-18(19)22-20(24)17-6-4-3-5-15(17)2;3-2(4,5)1(6)7/h3-8,13-14H,9-12H2,1-2H3,(H,22,24)(H,25,26);(H,6,7)
InChIKeyNWALRLGZVYBAQE-UHFFFAOYSA-N
MW466.46 g/mol
LogP4.82
Rot. Bonds4

About 3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid

3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146053611) has the molecular formula C23H25F3N2O5 and a molecular weight of 466.46 g/mol. Its IUPAC name is 3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146053611
Molecular FormulaC23H25F3N2O5
Molecular Weight466.46 g/mol
Exact Mass466.17
IUPAC Name3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1C(=O)Nc1cc(C(=O)O)ccc1N1CCC(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O3.C2HF3O2/c1-14-9-11-23(12-10-14)19-8-7-16(21(25)26)13-18(19)22-20(24)17-6-4-3-5-15(17)2;3-2(4,5)1(6)7/h3-8,13-14H,9-12H2,1-2H3,(H,22,24)(H,25,26);(H,6,7)
InChIKeyNWALRLGZVYBAQE-UHFFFAOYSA-N
XLogP4.82
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methylbenzoyl)amino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146053623
5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060507
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid
CID 46285303
N-[1,4-dimethyl-7-(4-methylpiperidin-1-yl)-2,3-dioxoquinoxalin-6-yl]-2-methylbenzamide
CID 50792225
5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50807328
3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 95064032
N-[4-amino-2-chloro-5-(4-methylpiperidin-1-yl)phenyl]-2-methylbenzamide
CID 50881063
4-(4-ethoxycarbonylpiperidin-1-yl)-3-[(2-fluorobenzoyl)amino]benzoic acid
CID 53052912
2-methyl-N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 1066450
2-methyl-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 3890759
4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053855
3-[(2-chlorobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285198

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 146053611) is 3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is Cc1ccccc1C(=O)Nc1cc(C(=O)O)ccc1N1CCC(C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NWALRLGZVYBAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3.C2HF3O2/c1-14-9-11-23(12-10-14)19-8-7-16(21(25)26)13-18(19)22-20(24)17-6-4-3-5-15(17)2;3-2(4,5)1(6)7/h3-8,13-14H,9-12H2,1-2H3,(H,22,24)(H,25,26);(H,6,7).
What are the key properties of 3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 466.46 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146053611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).