4-[1-(3-fluoro-4-methylphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide

C29H34FN5O3 — CID 178150511

IUPAC4-[1-(3-fluoro-4-methylphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide
SMILESC=CC(=O)N1CCN(CC(Oc2ccc(C(=O)NCCc3ccn(C)n3)cc2)c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C29H34FN5O3/c1-4-28(36)35-17-15-34(16-18-35)20-27(23-6-5-21(2)26(30)19-23)38-25-9-7-22(8-10-25)29(37)31-13-11-24-12-14-33(3)32-24/h4-10,12,14,19,27H,1,11,13,15-18,20H2,2-3H3,(H,31,37)
InChIKeySEADULXXGNSEKL-UHFFFAOYSA-N
MW519.62 g/mol
LogP3.29
Rot. Bonds10

About 4-[1-(3-fluoro-4-methylphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide

4-[1-(3-fluoro-4-methylphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide (PubChem CID 178150511) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is 4-[1-(3-fluoro-4-methylphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[1-(3-fluoro-4-methylphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide
PubChem CID178150511
Molecular FormulaC29H34FN5O3
Molecular Weight519.62 g/mol
Exact Mass519.26
IUPAC Name4-[1-(3-fluoro-4-methylphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide
SMILESC=CC(=O)N1CCN(CC(Oc2ccc(C(=O)NCCc3ccn(C)n3)cc2)c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C29H34FN5O3/c1-4-28(36)35-17-15-34(16-18-35)20-27(23-6-5-21(2)26(30)19-23)38-25-9-7-22(8-10-25)29(37)31-13-11-24-12-14-33(3)32-24/h4-10,12,14,19,27H,1,11,13,15-18,20H2,2-3H3,(H,31,37)
InChIKeySEADULXXGNSEKL-UHFFFAOYSA-N
XLogP3.29
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide
CID 178151284
4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-propan-2-ylbenzamide
CID 178150427
4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178149311
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide
CID 178149566
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-phenylbenzamide
CID 178149373
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-fluoro-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-[(1S,2R)-2-hydroxycyclopentyl]benzamide
CID 178150797
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
4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid
CID 178149249
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzoic acid
CID 178149666
N-[[1-(dimethylamino)cyclobutyl]methyl]-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]benzamide
CID 178150761
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methyl-2-propan-2-ylbenzamide
CID 178149594
2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178150296

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluoro-4-methylphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide?
The IUPAC name of 4-[1-(3-fluoro-4-methylphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide (CID 178150511) is 4-[1-(3-fluoro-4-methylphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-[1-(3-fluoro-4-methylphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide?
The canonical SMILES for 4-[1-(3-fluoro-4-methylphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide is C=CC(=O)N1CCN(CC(Oc2ccc(C(=O)NCCc3ccn(C)n3)cc2)c2ccc(C)c(F)c2)CC1.
What is the InChIKey of 4-[1-(3-fluoro-4-methylphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide?
The InChIKey is SEADULXXGNSEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O3/c1-4-28(36)35-17-15-34(16-18-35)20-27(23-6-5-21(2)26(30)19-23)38-25-9-7-22(8-10-25)29(37)31-13-11-24-12-14-33(3)32-24/h4-10,12,14,19,27H,1,11,13,15-18,20H2,2-3H3,(H,31,37).
What are the key properties of 4-[1-(3-fluoro-4-methylphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide?
4-[1-(3-fluoro-4-methylphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide has a molecular weight of 519.62 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-fluoro-4-methylphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-N-[2-(1-methylpyrazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 178150511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).