4-[1-(3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methylbenzamide

C24H28FN3O3 — CID 178149516

IUPAC4-[1-(3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methylbenzamide
SMILESC=CC(=O)N1CCN(CC(Oc2ccc(C(=O)NC)cc2)c2cccc(F)c2)C[C@H]1C
InChIInChI=1S/C24H28FN3O3/c1-4-23(29)28-13-12-27(15-17(28)2)16-22(19-6-5-7-20(25)14-19)31-21-10-8-18(9-11-21)24(30)26-3/h4-11,14,17,22H,1,12-13,15-16H2,2-3H3,(H,26,30)/t17-,22?/m1/s1
InChIKeyDHDRXZOQMCRHEZ-PLEWWHCXSA-N
MW425.50 g/mol
LogP3.02
Rot. Bonds7

About 4-[1-(3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methylbenzamide

4-[1-(3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methylbenzamide (PubChem CID 178149516) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is 4-[1-(3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methylbenzamide.

Molecular Properties

Compound Name4-[1-(3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methylbenzamide
PubChem CID178149516
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name4-[1-(3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methylbenzamide
SMILESC=CC(=O)N1CCN(CC(Oc2ccc(C(=O)NC)cc2)c2cccc(F)c2)C[C@H]1C
InChIInChI=1S/C24H28FN3O3/c1-4-23(29)28-13-12-27(15-17(28)2)16-22(19-6-5-7-20(25)14-19)31-21-10-8-18(9-11-21)24(30)26-3/h4-11,14,17,22H,1,12-13,15-16H2,2-3H3,(H,26,30)/t17-,22?/m1/s1
InChIKeyDHDRXZOQMCRHEZ-PLEWWHCXSA-N
XLogP3.02
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methylbenzamide?
The IUPAC name of 4-[1-(3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methylbenzamide (CID 178149516) is 4-[1-(3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methylbenzamide.
What is the SMILES notation for 4-[1-(3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methylbenzamide?
The canonical SMILES for 4-[1-(3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methylbenzamide is C=CC(=O)N1CCN(CC(Oc2ccc(C(=O)NC)cc2)c2cccc(F)c2)C[C@H]1C.
What is the InChIKey of 4-[1-(3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methylbenzamide?
The InChIKey is DHDRXZOQMCRHEZ-PLEWWHCXSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-4-23(29)28-13-12-27(15-17(28)2)16-22(19-6-5-7-20(25)14-19)31-21-10-8-18(9-11-21)24(30)26-3/h4-11,14,17,22H,1,12-13,15-16H2,2-3H3,(H,26,30)/t17-,22?/m1/s1.
What are the key properties of 4-[1-(3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methylbenzamide?
4-[1-(3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methylbenzamide has a molecular weight of 425.50 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-methylbenzamide is sourced from PubChem (CID 178149516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).