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

C20H27F3N4O3 — CID 86647624

IUPAC4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCN1CCC(N(C(=O)C(F)(F)F)c2cc(N3CCN(C)CC3)ccc2C(=O)O)CC1
InChIInChI=1S/C20H27F3N4O3/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)
InChIKeyRORLUJSYKUCRQC-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.13
Rot. Bonds4

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

4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 86647624) has the molecular formula C20H27F3N4O3 and a molecular weight of 428.46 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid
PubChem CID86647624
Molecular FormulaC20H27F3N4O3
Molecular Weight428.46 g/mol
Exact Mass428.20
IUPAC Name4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESCN1CCC(N(C(=O)C(F)(F)F)c2cc(N3CCN(C)CC3)ccc2C(=O)O)CC1
InChIInChI=1S/C20H27F3N4O3/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)
InChIKeyRORLUJSYKUCRQC-UHFFFAOYSA-N
XLogP2.13
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 86647624) is 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid is CN1CCC(N(C(=O)C(F)(F)F)c2cc(N3CCN(C)CC3)ccc2C(=O)O)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid?
The InChIKey is RORLUJSYKUCRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O3/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).
What are the key properties of 4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid?
4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 428.46 g/mol, XLogP of 2.13, 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 is sourced from PubChem (CID 86647624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).