5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid

C23H25F3N2O5 — CID 146060507

IUPAC5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1C(=O)Nc1ccc(N2CCC(C)CC2)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O3.C2HF3O2/c1-14-9-11-23(12-10-14)19-8-7-16(13-18(19)21(25)26)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)
InChIKeyBVSSGLVDKURGSW-UHFFFAOYSA-N
MW466.46 g/mol
LogP4.82
Rot. Bonds4

About 5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid

5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060507) has the molecular formula C23H25F3N2O5 and a molecular weight of 466.46 g/mol. Its IUPAC name is 5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146060507
Molecular FormulaC23H25F3N2O5
Molecular Weight466.46 g/mol
Exact Mass466.17
IUPAC Name5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1C(=O)Nc1ccc(N2CCC(C)CC2)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O3.C2HF3O2/c1-14-9-11-23(12-10-14)19-8-7-16(13-18(19)21(25)26)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)
InChIKeyBVSSGLVDKURGSW-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

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50807328
2-methyl-N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 1066450
3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146053611
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060590
5-[(2-methylbenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 50807443
5-[(2-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid
CID 50807484
5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 3283955
5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060882
5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50807368
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055048
5-[(2-fluorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-propan-2-ylbenzamide
CID 1063277
N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 1066436

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 146060507) is 5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is Cc1ccccc1C(=O)Nc1ccc(N2CCC(C)CC2)c(C(=O)O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BVSSGLVDKURGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3.C2HF3O2/c1-14-9-11-23(12-10-14)19-8-7-16(13-18(19)21(25)26)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 5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
5-[(2-methylbenzoyl)amino]-2-(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 5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).