4-[(E)-3-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide

C22H21ClFN3O3 — CID 55778658

IUPAC4-[(E)-3-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)N2CCN(C(=O)c3cc(Cl)ccc3F)CC2)cc1
InChIInChI=1S/C22H21ClFN3O3/c1-25-21(29)16-5-2-15(3-6-16)4-9-20(28)26-10-12-27(13-11-26)22(30)18-14-17(23)7-8-19(18)24/h2-9,14H,10-13H2,1H3,(H,25,29)/b9-4+
InChIKeyYRZFVXPXYJJVKM-RUDMXATFSA-N
MW429.88 g/mol
LogP2.84
Rot. Bonds4

About 4-[(E)-3-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 55778658) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is 4-[(E)-3-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID55778658
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC Name4-[(E)-3-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)N2CCN(C(=O)c3cc(Cl)ccc3F)CC2)cc1
InChIInChI=1S/C22H21ClFN3O3/c1-25-21(29)16-5-2-15(3-6-16)4-9-20(28)26-10-12-27(13-11-26)22(30)18-14-17(23)7-8-19(18)24/h2-9,14H,10-13H2,1H3,(H,25,29)/b9-4+
InChIKeyYRZFVXPXYJJVKM-RUDMXATFSA-N
XLogP2.84
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 52.84
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-[(E)-3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55559804
N-(4-fluorophenyl)-4-[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]piperazine-1-carboxamide
CID 37442444
(E)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 33135242
(E)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 35206012
N-methyl-4-[(E)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 46556428
4-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 126779744
(5-chloro-2-fluorophenyl)-piperazin-1-ylmethanone
CID 16769233
4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134034300
(E)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 33137658
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
(5-chloro-2-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60675583
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 55778658) is 4-[(E)-3-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)N2CCN(C(=O)c3cc(Cl)ccc3F)CC2)cc1.
What is the InChIKey of 4-[(E)-3-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is YRZFVXPXYJJVKM-RUDMXATFSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c1-25-21(29)16-5-2-15(3-6-16)4-9-20(28)26-10-12-27(13-11-26)22(30)18-14-17(23)7-8-19(18)24/h2-9,14H,10-13H2,1H3,(H,25,29)/b9-4+.
What are the key properties of 4-[(E)-3-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 429.88 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 55778658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).