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

C23H25F3N2O6 — CID 146053716

IUPAC3-[(4-methoxybenzoyl)amino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)Nc2cc(C(=O)O)ccc2N2CCCC(C)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O4.C2HF3O2/c1-14-4-3-11-23(13-14)19-10-7-16(21(25)26)12-18(19)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)
InChIKeyJNOVRRYTNJUHGZ-UHFFFAOYSA-N
MW482.46 g/mol
LogP4.52
Rot. Bonds5

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

3-[(4-methoxybenzoyl)amino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146053716) has the molecular formula C23H25F3N2O6 and a molecular weight of 482.46 g/mol. Its IUPAC name is 3-[(4-methoxybenzoyl)amino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(4-methoxybenzoyl)amino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146053716
Molecular FormulaC23H25F3N2O6
Molecular Weight482.46 g/mol
Exact Mass482.17
IUPAC Name3-[(4-methoxybenzoyl)amino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)Nc2cc(C(=O)O)ccc2N2CCCC(C)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2O4.C2HF3O2/c1-14-4-3-11-23(13-14)19-10-7-16(21(25)26)12-18(19)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)
InChIKeyJNOVRRYTNJUHGZ-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

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Related Compounds

2-[(4-methoxybenzoyl)amino]-5-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146058003
3-[(4-methylbenzoyl)amino]-4-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 95063995
N-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-methoxybenzamide
CID 113092344
3-[(3-methylphenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055949
methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 55517601
4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid
CID 46285388
N-[2-amino-4-methyl-5-(3-methylpiperidin-1-yl)phenyl]-4-tert-butylbenzamide
CID 91683980
3-[(2-methylbenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146053611
3-[(4-chlorobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 95064002
3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 95064070
4-[4-[3-ethoxypropyl(methyl)amino]piperidin-1-yl]-3-[(4-methoxybenzoyl)amino]benzoic acid
CID 83283334
N-[4-chloro-2-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]-4-methoxybenzamide
CID 991429

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxybenzoyl)amino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(4-methoxybenzoyl)amino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 146053716) is 3-[(4-methoxybenzoyl)amino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(4-methoxybenzoyl)amino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(4-methoxybenzoyl)amino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is COc1ccc(C(=O)Nc2cc(C(=O)O)ccc2N2CCCC(C)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(4-methoxybenzoyl)amino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JNOVRRYTNJUHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4.C2HF3O2/c1-14-4-3-11-23(13-14)19-10-7-16(21(25)26)12-18(19)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 3-[(4-methoxybenzoyl)amino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
3-[(4-methoxybenzoyl)amino]-4-(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 3-[(4-methoxybenzoyl)amino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146053716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).