2-[6-methyl-3-[[4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-1-ium-1-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid

C16H22F3N4O4+ — CID 18470791

IUPAC2-[6-methyl-3-[[4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-1-ium-1-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid
SMILESCc1cnc(NC[N+]2(C(=O)C(F)(F)F)CCC(C)CC2)c(=O)n1CC(=O)O
InChIInChI=1S/C16H21F3N4O4/c1-10-3-5-23(6-4-10,15(27)16(17,18)19)9-21-13-14(26)22(8-12(24)25)11(2)7-20-13/h7,10H,3-6,8-9H2,1-2H3,(H-,20,21,24,25)/p+1
InChIKeyZTBLLXFXFLNKLV-UHFFFAOYSA-O
MW391.37 g/mol
LogP1.34
Rot. Bonds5

About 2-[6-methyl-3-[[4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-1-ium-1-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid

2-[6-methyl-3-[[4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-1-ium-1-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid (PubChem CID 18470791) has the molecular formula C16H22F3N4O4+ and a molecular weight of 391.37 g/mol. Its IUPAC name is 2-[6-methyl-3-[[4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-1-ium-1-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-methyl-3-[[4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-1-ium-1-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid
PubChem CID18470791
Molecular FormulaC16H22F3N4O4+
Molecular Weight391.37 g/mol
Exact Mass391.16
IUPAC Name2-[6-methyl-3-[[4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-1-ium-1-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid
SMILESCc1cnc(NC[N+]2(C(=O)C(F)(F)F)CCC(C)CC2)c(=O)n1CC(=O)O
InChIInChI=1S/C16H21F3N4O4/c1-10-3-5-23(6-4-10,15(27)16(17,18)19)9-21-13-14(26)22(8-12(24)25)11(2)7-20-13/h7,10H,3-6,8-9H2,1-2H3,(H-,20,21,24,25)/p+1
InChIKeyZTBLLXFXFLNKLV-UHFFFAOYSA-O
XLogP1.34
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-3-[[4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-1-ium-1-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid?
The IUPAC name of 2-[6-methyl-3-[[4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-1-ium-1-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid (CID 18470791) is 2-[6-methyl-3-[[4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-1-ium-1-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-methyl-3-[[4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-1-ium-1-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[6-methyl-3-[[4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-1-ium-1-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid is Cc1cnc(NC[N+]2(C(=O)C(F)(F)F)CCC(C)CC2)c(=O)n1CC(=O)O.
What is the InChIKey of 2-[6-methyl-3-[[4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-1-ium-1-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid?
The InChIKey is ZTBLLXFXFLNKLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21F3N4O4/c1-10-3-5-23(6-4-10,15(27)16(17,18)19)9-21-13-14(26)22(8-12(24)25)11(2)7-20-13/h7,10H,3-6,8-9H2,1-2H3,(H-,20,21,24,25)/p+1.
What are the key properties of 2-[6-methyl-3-[[4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-1-ium-1-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid?
2-[6-methyl-3-[[4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-1-ium-1-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid has a molecular weight of 391.37 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-3-[[4-methyl-1-(2,2,2-trifluoroacetyl)piperidin-1-ium-1-yl]methylamino]-2-oxopyrazin-1-yl]acetic acid is sourced from PubChem (CID 18470791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).