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

C19H23F6N3O6 — CID 87130149

IUPAC2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCOCCN(C(=O)C(F)(F)F)c1cc(N2CCN(C)CC2)ccc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22F3N3O4.C2HF3O2/c1-21-5-7-22(8-6-21)12-3-4-13(15(24)25)14(11-12)23(9-10-27-2)16(26)17(18,19)20;3-2(4,5)1(6)7/h3-4,11H,5-10H2,1-2H3,(H,24,25);(H,6,7)
InChIKeyJUZPVXSHZFAKCD-UHFFFAOYSA-N
MW503.40 g/mol
LogP2.31
Rot. Bonds6

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

2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 87130149) has the molecular formula C19H23F6N3O6 and a molecular weight of 503.40 g/mol. Its IUPAC name is 2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID87130149
Molecular FormulaC19H23F6N3O6
Molecular Weight503.40 g/mol
Exact Mass503.15
IUPAC Name2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCOCCN(C(=O)C(F)(F)F)c1cc(N2CCN(C)CC2)ccc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22F3N3O4.C2HF3O2/c1-21-5-7-22(8-6-21)12-3-4-13(15(24)25)14(11-12)23(9-10-27-2)16(26)17(18,19)20;3-2(4,5)1(6)7/h3-4,11H,5-10H2,1-2H3,(H,24,25);(H,6,7)
InChIKeyJUZPVXSHZFAKCD-UHFFFAOYSA-N
XLogP2.31
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 87130149) is 2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is COCCN(C(=O)C(F)(F)F)c1cc(N2CCN(C)CC2)ccc1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JUZPVXSHZFAKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O4.C2HF3O2/c1-21-5-7-22(8-6-21)12-3-4-13(15(24)25)14(11-12)23(9-10-27-2)16(26)17(18,19)20;3-2(4,5)1(6)7/h3-4,11H,5-10H2,1-2H3,(H,24,25);(H,6,7).
What are the key properties of 2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 503.40 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87130149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).