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

C17H22F3N3O4 — CID 87130150

IUPAC2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCOCCN(C(=O)C(F)(F)F)c1cc(N2CCN(C)CC2)ccc1C(=O)O
InChIInChI=1S/C17H22F3N3O4/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/h3-4,11H,5-10H2,1-2H3,(H,24,25)
InChIKeyUNTSGVUMSXTOIJ-UHFFFAOYSA-N
MW389.37 g/mol
LogP1.68
Rot. Bonds6

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

2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 87130150) has the molecular formula C17H22F3N3O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is 2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID87130150
Molecular FormulaC17H22F3N3O4
Molecular Weight389.37 g/mol
Exact Mass389.16
IUPAC Name2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCOCCN(C(=O)C(F)(F)F)c1cc(N2CCN(C)CC2)ccc1C(=O)O
InChIInChI=1S/C17H22F3N3O4/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/h3-4,11H,5-10H2,1-2H3,(H,24,25)
InChIKeyUNTSGVUMSXTOIJ-UHFFFAOYSA-N
XLogP1.68
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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?
The IUPAC name of 2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid (CID 87130150) is 2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid is COCCN(C(=O)C(F)(F)F)c1cc(N2CCN(C)CC2)ccc1C(=O)O.
What is the InChIKey of 2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is UNTSGVUMSXTOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O4/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/h3-4,11H,5-10H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid?
2-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 389.37 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 87130150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).