N-[3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide

C17H19ClFN3O3 — CID 166405673

IUPACN-[3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide
SMILESC=CC(=O)NCCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C17H19ClFN3O3/c1-2-15(23)20-6-5-16(24)21-7-9-22(10-8-21)17(25)13-4-3-12(18)11-14(13)19/h2-4,11H,1,5-10H2,(H,20,23)
InChIKeyOEINENIBXKFGDF-UHFFFAOYSA-N
MW367.81 g/mol
LogP1.46
Rot. Bonds5

About N-[3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide

N-[3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide (PubChem CID 166405673) has the molecular formula C17H19ClFN3O3 and a molecular weight of 367.81 g/mol. Its IUPAC name is N-[3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide
PubChem CID166405673
Molecular FormulaC17H19ClFN3O3
Molecular Weight367.81 g/mol
Exact Mass367.11
IUPAC NameN-[3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide
SMILESC=CC(=O)NCCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C17H19ClFN3O3/c1-2-15(23)20-6-5-16(24)21-7-9-22(10-8-21)17(25)13-4-3-12(18)11-14(13)19/h2-4,11H,1,5-10H2,(H,20,23)
InChIKeyOEINENIBXKFGDF-UHFFFAOYSA-N
XLogP1.46
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021281
1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 119771300
1-[4-[4-(4-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412687
N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 61251523
3-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119771313
N-[3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
CID 55660916
N-butyl-2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]acetamide
CID 35359411
2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 62647514
(4-chloro-2-fluorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 8967500
methyl 4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817882
4-chloro-2-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 61177799
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 55716352

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide?
The IUPAC name of N-[3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide (CID 166405673) is N-[3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide is C=CC(=O)NCCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of N-[3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide?
The InChIKey is OEINENIBXKFGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O3/c1-2-15(23)20-6-5-16(24)21-7-9-22(10-8-21)17(25)13-4-3-12(18)11-14(13)19/h2-4,11H,1,5-10H2,(H,20,23).
What are the key properties of N-[3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide?
N-[3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide has a molecular weight of 367.81 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide is sourced from PubChem (CID 166405673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).