N-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide

C30H38FN3O3 — CID 178151284

IUPACN-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide
SMILESC=CC(=O)N1CCN(C[C@@H](Oc2ccc(C(=O)NCCC3CCC3)cc2)c2ccc(C)c(F)c2)C[C@H]1C
InChIInChI=1S/C30H38FN3O3/c1-4-29(35)34-17-16-33(19-22(34)3)20-28(25-9-8-21(2)27(31)18-25)37-26-12-10-24(11-13-26)30(36)32-15-14-23-6-5-7-23/h4,8-13,18,22-23,28H,1,5-7,14-17,19-20H2,2-3H3,(H,32,36)/t22-,28-/m1/s1
InChIKeyUEFCRMRSZUIITL-SKCUWOTOSA-N
MW507.65 g/mol
LogP4.89
Rot. Bonds10

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

N-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide (PubChem CID 178151284) has the molecular formula C30H38FN3O3 and a molecular weight of 507.65 g/mol. Its IUPAC name is N-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide.

Molecular Properties

Compound NameN-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide
PubChem CID178151284
Molecular FormulaC30H38FN3O3
Molecular Weight507.65 g/mol
Exact Mass507.29
IUPAC NameN-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide
SMILESC=CC(=O)N1CCN(C[C@@H](Oc2ccc(C(=O)NCCC3CCC3)cc2)c2ccc(C)c(F)c2)C[C@H]1C
InChIInChI=1S/C30H38FN3O3/c1-4-29(35)34-17-16-33(19-22(34)3)20-28(25-9-8-21(2)27(31)18-25)37-26-12-10-24(11-13-26)30(36)32-15-14-23-6-5-7-23/h4,8-13,18,22-23,28H,1,5-7,14-17,19-20H2,2-3H3,(H,32,36)/t22-,28-/m1/s1
InChIKeyUEFCRMRSZUIITL-SKCUWOTOSA-N
XLogP4.89
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-phenylbenzamide
CID 178149373
4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-methylbenzoic acid
CID 178149249
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
2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178150296
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-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 178150268
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
4-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178149876
4-[1-(3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methylbenzamide
CID 178149516

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide?
The IUPAC name of N-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide (CID 178151284) is N-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide.
What is the SMILES notation for N-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide?
The canonical SMILES for N-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide is C=CC(=O)N1CCN(C[C@@H](Oc2ccc(C(=O)NCCC3CCC3)cc2)c2ccc(C)c(F)c2)C[C@H]1C.
What is the InChIKey of N-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide?
The InChIKey is UEFCRMRSZUIITL-SKCUWOTOSA-N. The full InChI is InChI=1S/C30H38FN3O3/c1-4-29(35)34-17-16-33(19-22(34)3)20-28(25-9-8-21(2)27(31)18-25)37-26-12-10-24(11-13-26)30(36)32-15-14-23-6-5-7-23/h4,8-13,18,22-23,28H,1,5-7,14-17,19-20H2,2-3H3,(H,32,36)/t22-,28-/m1/s1.
What are the key properties of N-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide?
N-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide has a molecular weight of 507.65 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide is sourced from PubChem (CID 178151284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).