2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid

C23H25F3N2O6 — CID 146058003

IUPAC2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCCC(C)C3)cc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O4.C2HF3O2/c1-14-4-3-11-23(13-14)16-7-10-19(18(12-16)21(25)26)22-20(24)15-5-8-17(27-2)9-6-15;3-2(4,5)1(6)7/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,22,24)(H,25,26);(H,6,7)
InChIKeyPNWBGZUZYLCCAN-UHFFFAOYSA-N
MW482.46 g/mol
LogP4.52
Rot. Bonds5

About 2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid

2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146058003) has the molecular formula C23H25F3N2O6 and a molecular weight of 482.46 g/mol. Its IUPAC name is 2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146058003
Molecular FormulaC23H25F3N2O6
Molecular Weight482.46 g/mol
Exact Mass482.17
IUPAC Name2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCCC(C)C3)cc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O4.C2HF3O2/c1-14-4-3-11-23(13-14)16-7-10-19(18(12-16)21(25)26)22-20(24)15-5-8-17(27-2)9-6-15;3-2(4,5)1(6)7/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,22,24)(H,25,26);(H,6,7)
InChIKeyPNWBGZUZYLCCAN-UHFFFAOYSA-N
XLogP4.52
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-fluorobenzoyl)amino]-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 95054138
3-[(4-methoxybenzoyl)amino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146053716
5-(4-cyclohexylpiperazin-1-yl)-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782152
2-(cyclopropanecarbonylamino)-5-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 93065765
N-[4-chloro-2-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]-4-methoxybenzamide
CID 991429
2-[(4-fluorobenzoyl)amino]-5-(4-methylpiperidin-1-yl)benzoic acid
CID 50782697
5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782597
2-(3-methylbutanoylamino)-5-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 95054173
5-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 95054136
5-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 95054137
2-[(4-fluorobenzoyl)amino]-5-[3-(3-methylphenyl)pyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057915
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782215

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 146058003) is 2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is COc1ccc(C(=O)Nc2ccc(N3CCCC(C)C3)cc2C(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PNWBGZUZYLCCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4.C2HF3O2/c1-14-4-3-11-23(13-14)16-7-10-19(18(12-16)21(25)26)22-20(24)15-5-8-17(27-2)9-6-15;3-2(4,5)1(6)7/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,22,24)(H,25,26);(H,6,7).
What are the key properties of 2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 482.46 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146058003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).