4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid;dihydrochloride

C20H29Cl2F3N4O3 — CID 86647623

IUPAC4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid;dihydrochloride
SMILESCN1CCC(N(C(=O)C(F)(F)F)c2cc(N3CCN(C)CC3)ccc2C(=O)O)CC1.Cl.Cl
InChIInChI=1S/C20H27F3N4O3.2ClH/c1-24-7-5-14(6-8-24)27(19(30)20(21,22)23)17-13-15(3-4-16(17)18(28)29)26-11-9-25(2)10-12-26;;/h3-4,13-14H,5-12H2,1-2H3,(H,28,29);2*1H
InChIKeyDITRRGBVCXMMNX-UHFFFAOYSA-N
MW501.38 g/mol
LogP2.97
Rot. Bonds4

About 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid;dihydrochloride

4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid;dihydrochloride (PubChem CID 86647623) has the molecular formula C20H29Cl2F3N4O3 and a molecular weight of 501.38 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid;dihydrochloride
PubChem CID86647623
Molecular FormulaC20H29Cl2F3N4O3
Molecular Weight501.38 g/mol
Exact Mass500.16
IUPAC Name4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid;dihydrochloride
SMILESCN1CCC(N(C(=O)C(F)(F)F)c2cc(N3CCN(C)CC3)ccc2C(=O)O)CC1.Cl.Cl
InChIInChI=1S/C20H27F3N4O3.2ClH/c1-24-7-5-14(6-8-24)27(19(30)20(21,22)23)17-13-15(3-4-16(17)18(28)29)26-11-9-25(2)10-12-26;;/h3-4,13-14H,5-12H2,1-2H3,(H,28,29);2*1H
InChIKeyDITRRGBVCXMMNX-UHFFFAOYSA-N
XLogP2.97
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid;dihydrochloride 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

1-Ethyl-6-fluoro-4-oxo-7-(4-(undec-10-enoyl)piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
CID 3790814
Tert-butyl 4-(4-methylpiperazin-1-yl)-2-(oxan-4-yl-(2,2,2-trifluoroacetyl)amino)benzoate
CID 86643836
1-cyclopropyl-6-fluoro-7-[4-[(2E,4E)-hexa-2,4-dienoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 155531767
4-(4-Methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoic acid
CID 11602524
2-(Benzylamino)-4-(4-methylpiperazin-1-yl)benzoic acid
CID 11709613
4-[4-(2-Phenylacetyl)piperazin-1-yl]benzoic acid
CID 28801263
7-[4-[(E)-but-2-enoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 155551758
4-[4-[[Ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]-2-nitrobenzoic acid
CID 177377851
2-Amino-4-[4-[[ethyl-[7-[(4-fluorobenzoyl)-propan-2-ylamino]heptanoyl]amino]methyl]piperidin-1-yl]benzoic acid
CID 177377852
4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoro-N-(tetrahydro-2H-pyran-4-yl)acetamido)benzoic acid
CID 46928120
2,3,5-Trifluoro-6-(4-iodo-2-methylanilino)-4-(4-methylpiperazin-1-yl)benzoic acid
CID 18360068
12-Methyl-4-oxo-8-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 20479769

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid;dihydrochloride?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid;dihydrochloride (CID 86647623) is 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid;dihydrochloride.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid;dihydrochloride?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid;dihydrochloride is CN1CCC(N(C(=O)C(F)(F)F)c2cc(N3CCN(C)CC3)ccc2C(=O)O)CC1.Cl.Cl.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid;dihydrochloride?
The InChIKey is DITRRGBVCXMMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O3.2ClH/c1-24-7-5-14(6-8-24)27(19(30)20(21,22)23)17-13-15(3-4-16(17)18(28)29)26-11-9-25(2)10-12-26;;/h3-4,13-14H,5-12H2,1-2H3,(H,28,29);2*1H.
What are the key properties of 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid;dihydrochloride?
4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid;dihydrochloride has a molecular weight of 501.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid;dihydrochloride is sourced from PubChem (CID 86647623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).