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

C21H25F6N3O6 — CID 86643838

IUPAC4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ccc(C(=O)O)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24F3N3O4.C2HF3O2/c1-23-6-8-24(9-7-23)14-2-3-15(17(26)27)16(12-14)25(18(28)19(20,21)22)13-4-10-29-11-5-13;3-2(4,5)1(6)7/h2-3,12-13H,4-11H2,1H3,(H,26,27);(H,6,7)
InChIKeyJKABYDPZTNAPTE-UHFFFAOYSA-N
MW529.43 g/mol
LogP2.84
Rot. Bonds4

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

4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 86643838) has the molecular formula C21H25F6N3O6 and a molecular weight of 529.43 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID86643838
Molecular FormulaC21H25F6N3O6
Molecular Weight529.43 g/mol
Exact Mass529.16
IUPAC Name4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ccc(C(=O)O)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24F3N3O4.C2HF3O2/c1-23-6-8-24(9-7-23)14-2-3-15(17(26)27)16(12-14)25(18(28)19(20,21)22)13-4-10-29-11-5-13;3-2(4,5)1(6)7/h2-3,12-13H,4-11H2,1H3,(H,26,27);(H,6,7)
InChIKeyJKABYDPZTNAPTE-UHFFFAOYSA-N
XLogP2.84
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 86643838) is 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is CN1CCN(c2ccc(C(=O)O)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JKABYDPZTNAPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O4.C2HF3O2/c1-23-6-8-24(9-7-23)14-2-3-15(17(26)27)16(12-14)25(18(28)19(20,21)22)13-4-10-29-11-5-13;3-2(4,5)1(6)7/h2-3,12-13H,4-11H2,1H3,(H,26,27);(H,6,7).
What are the key properties of 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 529.43 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86643838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).