4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-propan-2-ylbenzamide

C27H34FN3O3 — CID 178150427

IUPAC4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-propan-2-ylbenzamide
SMILESC=CC(=O)N1CCN(C[C@H](Oc2ccc(C(=O)NC(C)C)cc2)c2ccc(C)c(F)c2)C[C@H]1C
InChIInChI=1S/C27H34FN3O3/c1-6-26(32)31-14-13-30(16-20(31)5)17-25(22-8-7-19(4)24(28)15-22)34-23-11-9-21(10-12-23)27(33)29-18(2)3/h6-12,15,18,20,25H,1,13-14,16-17H2,2-5H3,(H,29,33)/t20-,25+/m1/s1
InChIKeyVMZXSGKDHCIXAE-NLFFAJNJSA-N
MW467.59 g/mol
LogP4.11
Rot. Bonds8

About 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-propan-2-ylbenzamide

4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-propan-2-ylbenzamide (PubChem CID 178150427) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 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-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-propan-2-ylbenzamide
PubChem CID178150427
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Name4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-propan-2-ylbenzamide
SMILESC=CC(=O)N1CCN(C[C@H](Oc2ccc(C(=O)NC(C)C)cc2)c2ccc(C)c(F)c2)C[C@H]1C
InChIInChI=1S/C27H34FN3O3/c1-6-26(32)31-14-13-30(16-20(31)5)17-25(22-8-7-19(4)24(28)15-22)34-23-11-9-21(10-12-23)27(33)29-18(2)3/h6-12,15,18,20,25H,1,13-14,16-17H2,2-5H3,(H,29,33)/t20-,25+/m1/s1
InChIKeyVMZXSGKDHCIXAE-NLFFAJNJSA-N
XLogP4.11
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.11
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-[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
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]-2-methylbenzoic acid
CID 178149249
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-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methyl-2-propan-2-ylbenzamide
CID 178149594
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-[1-(3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methylbenzamide
CID 178149516
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
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-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178149876

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-propan-2-ylbenzamide?
The IUPAC name of 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-propan-2-ylbenzamide (CID 178150427) is 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-propan-2-ylbenzamide.
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-propan-2-ylbenzamide?
The canonical SMILES for 4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-propan-2-ylbenzamide is C=CC(=O)N1CCN(C[C@H](Oc2ccc(C(=O)NC(C)C)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-propan-2-ylbenzamide?
The InChIKey is VMZXSGKDHCIXAE-NLFFAJNJSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-6-26(32)31-14-13-30(16-20(31)5)17-25(22-8-7-19(4)24(28)15-22)34-23-11-9-21(10-12-23)27(33)29-18(2)3/h6-12,15,18,20,25H,1,13-14,16-17H2,2-5H3,(H,29,33)/t20-,25+/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-propan-2-ylbenzamide?
4-[(1R)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-propan-2-ylbenzamide has a molecular weight of 467.59 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-propan-2-ylbenzamide is sourced from PubChem (CID 178150427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).