4-(4-methylpiperazin-1-yl)-2-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

C23H26F9N3O5 — CID 87536518

IUPAC4-(4-methylpiperazin-1-yl)-2-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ccc(C(=O)O)c(N(C(=O)C(F)(F)F)C3CCC(C(F)(F)F)CC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25F6N3O3.C2HF3O2/c1-28-8-10-29(11-9-28)15-6-7-16(18(31)32)17(12-15)30(19(33)21(25,26)27)14-4-2-13(3-5-14)20(22,23)24;3-2(4,5)1(6)7/h6-7,12-14H,2-5,8-11H2,1H3,(H,31,32);(H,6,7)
InChIKeyQRZKXMVMSIATMW-UHFFFAOYSA-N
MW595.46 g/mol
LogP4.79
Rot. Bonds4

About 4-(4-methylpiperazin-1-yl)-2-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

4-(4-methylpiperazin-1-yl)-2-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 87536518) has the molecular formula C23H26F9N3O5 and a molecular weight of 595.46 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-2-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-2-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID87536518
Molecular FormulaC23H26F9N3O5
Molecular Weight595.46 g/mol
Exact Mass595.17
IUPAC Name4-(4-methylpiperazin-1-yl)-2-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ccc(C(=O)O)c(N(C(=O)C(F)(F)F)C3CCC(C(F)(F)F)CC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25F6N3O3.C2HF3O2/c1-28-8-10-29(11-9-28)15-6-7-16(18(31)32)17(12-15)30(19(33)21(25,26)27)14-4-2-13(3-5-14)20(22,23)24;3-2(4,5)1(6)7/h6-7,12-14H,2-5,8-11H2,1H3,(H,31,32);(H,6,7)
InChIKeyQRZKXMVMSIATMW-UHFFFAOYSA-N
XLogP4.79
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.46
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(4-methylpiperazin-1-yl)-2-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[5-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2,2,2-trifluoroacetyl)anilino]piperidine-1-carboxylic acid
CID 123226146
4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoyl chloride
CID 153489978
tert-butyl 2-[(4,4-difluorocyclohexyl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate
CID 174754040
tert-butyl 4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 153489957
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 147759036
N-[5-[(3,5-difluorophenyl)-difluoromethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 175413553
N-[2-amino-5-[(3,5-difluorophenyl)methyl]benzenecarboximidoyl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 163482863
3-tert-butyl-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 139368405
4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-[5-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazolo[4,3-b]pyridin-3-yl]benzamide
CID 89465479
N-[5-[(3,5-difluorophenyl)methylsulfonyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 89465881
N-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 86643843
2-[acetyl(2-methoxyethyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 134464811

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-2-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-2-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 87536518) is 4-(4-methylpiperazin-1-yl)-2-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-2-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-2-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is CN1CCN(c2ccc(C(=O)O)c(N(C(=O)C(F)(F)F)C3CCC(C(F)(F)F)CC3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-2-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QRZKXMVMSIATMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F6N3O3.C2HF3O2/c1-28-8-10-29(11-9-28)15-6-7-16(18(31)32)17(12-15)30(19(33)21(25,26)27)14-4-2-13(3-5-14)20(22,23)24;3-2(4,5)1(6)7/h6-7,12-14H,2-5,8-11H2,1H3,(H,31,32);(H,6,7).
What are the key properties of 4-(4-methylpiperazin-1-yl)-2-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
4-(4-methylpiperazin-1-yl)-2-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 595.46 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-2-[(2,2,2-trifluoroacetyl)-[4-(trifluoromethyl)cyclohexyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87536518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).