4-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-N,2-dimethylbenzamide

C26H33FN4O2 — CID 178149602

IUPAC4-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-N,2-dimethylbenzamide
SMILESC=CC(=O)N1CCN(C[C@@H](Nc2ccc(C(=O)NC)c(C)c2)c2ccc(C)c(F)c2)C[C@H]1C
InChIInChI=1S/C26H33FN4O2/c1-6-25(32)31-12-11-30(15-19(31)4)16-24(20-8-7-17(2)23(27)14-20)29-21-9-10-22(18(3)13-21)26(33)28-5/h6-10,13-14,19,24,29H,1,11-12,15-16H2,2-5H3,(H,28,33)/t19-,24-/m1/s1
InChIKeyXLNJAEAPDOVCDA-NTKDMRAZSA-N
MW452.57 g/mol
LogP3.67
Rot. Bonds7

About 4-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-N,2-dimethylbenzamide

4-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-N,2-dimethylbenzamide (PubChem CID 178149602) has the molecular formula C26H33FN4O2 and a molecular weight of 452.57 g/mol. Its IUPAC name is 4-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name4-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-N,2-dimethylbenzamide
PubChem CID178149602
Molecular FormulaC26H33FN4O2
Molecular Weight452.57 g/mol
Exact Mass452.26
IUPAC Name4-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-N,2-dimethylbenzamide
SMILESC=CC(=O)N1CCN(C[C@@H](Nc2ccc(C(=O)NC)c(C)c2)c2ccc(C)c(F)c2)C[C@H]1C
InChIInChI=1S/C26H33FN4O2/c1-6-25(32)31-12-11-30(15-19(31)4)16-24(20-8-7-17(2)23(27)14-20)29-21-9-10-22(18(3)13-21)26(33)28-5/h6-10,13-14,19,24,29H,1,11-12,15-16H2,2-5H3,(H,28,33)/t19-,24-/m1/s1
InChIKeyXLNJAEAPDOVCDA-NTKDMRAZSA-N
XLogP3.67
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-[3-methyl-4-(methylcarbamoyl)anilino]ethyl]-2-methylpiperazine-1-carboxylate
CID 178149548
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]-2-methylbenzoic acid
CID 178149249
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
2-ethyl-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178150296
N-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide
CID 178151284
3-(difluoromethyl)-5-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]pyridine-2-carboxylic acid
CID 178149108
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
1-[(2R)-4-[2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 178149408
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 4-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-N,2-dimethylbenzamide?
The IUPAC name of 4-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-N,2-dimethylbenzamide (CID 178149602) is 4-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-N,2-dimethylbenzamide.
What is the SMILES notation for 4-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-N,2-dimethylbenzamide?
The canonical SMILES for 4-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-N,2-dimethylbenzamide is C=CC(=O)N1CCN(C[C@@H](Nc2ccc(C(=O)NC)c(C)c2)c2ccc(C)c(F)c2)C[C@H]1C.
What is the InChIKey of 4-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-N,2-dimethylbenzamide?
The InChIKey is XLNJAEAPDOVCDA-NTKDMRAZSA-N. The full InChI is InChI=1S/C26H33FN4O2/c1-6-25(32)31-12-11-30(15-19(31)4)16-24(20-8-7-17(2)23(27)14-20)29-21-9-10-22(18(3)13-21)26(33)28-5/h6-10,13-14,19,24,29H,1,11-12,15-16H2,2-5H3,(H,28,33)/t19-,24-/m1/s1.
What are the key properties of 4-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-N,2-dimethylbenzamide?
4-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-N,2-dimethylbenzamide has a molecular weight of 452.57 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]amino]-N,2-dimethylbenzamide is sourced from PubChem (CID 178149602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).