4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2-oxo-1H-pyrazin-3-yl)benzamide

About 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2-oxo-1H-pyrazin-3-yl)benzamide

4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2-oxo-1H-pyrazin-3-yl)benzamide (PubChem CID 178149689) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2-oxo-1H-pyrazin-3-yl)benzamide.

Molecular Properties

Compound Name	4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2-oxo-1H-pyrazin-3-yl)benzamide
PubChem CID	178149689
Molecular Formula	C28H30FN5O4
Molecular Weight	519.58 g/mol
Exact Mass	519.23
IUPAC Name	4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2-oxo-1H-pyrazin-3-yl)benzamide
SMILES	C=CC(=O)N1CCN(C[C@H](Oc2ccc(C(=O)Nc3ncc[nH]c3=O)cc2)c2ccc(C)c(F)c2)C[C@H]1C
InChI	InChI=1S/C28H30FN5O4/c1-4-25(35)34-14-13-33(16-19(34)3)17-24(21-6-5-18(2)23(29)15-21)38-22-9-7-20(8-10-22)27(36)32-26-28(37)31-12-11-30-26/h4-12,15,19,24H,1,13-14,16-17H2,2-3H3,(H,31,37)(H,30,32,36)/t19-,24+/m1/s1
InChIKey	AGSUKCRPIRTPRW-DVECYGJZSA-N
XLogP	3.31
TPSA	107.63 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2-oxo-1H-pyrazin-3-yl)benzamide?

The IUPAC name of 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2-oxo-1H-pyrazin-3-yl)benzamide (CID 178149689) is 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2-oxo-1H-pyrazin-3-yl)benzamide.

What is the SMILES notation for 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2-oxo-1H-pyrazin-3-yl)benzamide?

The canonical SMILES for 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2-oxo-1H-pyrazin-3-yl)benzamide is C=CC(=O)N1CCN(C[C@H](Oc2ccc(C(=O)Nc3ncc[nH]c3=O)cc2)c2ccc(C)c(F)c2)C[C@H]1C.

What is the InChIKey of 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2-oxo-1H-pyrazin-3-yl)benzamide?

The InChIKey is AGSUKCRPIRTPRW-DVECYGJZSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-4-25(35)34-14-13-33(16-19(34)3)17-24(21-6-5-18(2)23(29)15-21)38-22-9-7-20(8-10-22)27(36)32-26-28(37)31-12-11-30-26/h4-12,15,19,24H,1,13-14,16-17H2,2-3H3,(H,31,37)(H,30,32,36)/t19-,24+/m1/s1.

What are the key properties of 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2-oxo-1H-pyrazin-3-yl)benzamide?

4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2-oxo-1H-pyrazin-3-yl)benzamide has a molecular weight of 519.58 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2-oxo-1H-pyrazin-3-yl)benzamide is sourced from PubChem (CID 178149689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).