(E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide

C20H21ClFN3O — CID 2670238

IUPAC(E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21ClFN3O/c1-24-10-12-25(13-11-24)19-8-5-16(21)14-18(19)23-20(26)9-4-15-2-6-17(22)7-3-15/h2-9,14H,10-13H2,1H3,(H,23,26)/b9-4+
InChIKeyZXLYQIGBMNBIGR-RUDMXATFSA-N
MW373.86 g/mol
LogP3.88
Rot. Bonds4

About (E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 2670238) has the molecular formula C20H21ClFN3O and a molecular weight of 373.86 g/mol. Its IUPAC name is (E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID2670238
Molecular FormulaC20H21ClFN3O
Molecular Weight373.86 g/mol
Exact Mass373.14
IUPAC Name(E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21ClFN3O/c1-24-10-12-25(13-11-24)19-8-5-16(21)14-18(19)23-20(26)9-4-15-2-6-17(22)7-3-15/h2-9,14H,10-13H2,1H3,(H,23,26)/b9-4+
InChIKeyZXLYQIGBMNBIGR-RUDMXATFSA-N
XLogP3.88
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 53.88
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

(R)-1-(2-(3-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-3-oxoprop-1-enyl)-5-chlorophenyl)urea
CID 9980155
N-(2-(3-((2S,5R)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl)-3-oxoprop-1-enyl)-5-chlorophenyl)acetamide
CID 10003548
N-(2-(3-((2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl)-3-oxoprop-1-enyl)-5-chlorophenyl)acetamide
CID 10456104
N-[5-Chloro-2-[(1E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-1-piperazinyl]-3-oxo-1-propen-1-YL]phenyl]-acetamide
CID 11743399
(E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 2670221
2-(4-Benzyl-1-piperazinyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 1206470
1-(3-Chlorophenyl)-4-(4-fluorobenzoyl)piperazine
CID 681767
N-benzyl-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 6470463
3-[4-(4-chlorophenyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 3240231
N-(2-(4-(4-chlorophenyl)piperazin-1-yl)ethyl)-4-fluorobenzamide
CID 42266988
N-(4-chlorophenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 1342233
N-(2-(3-(4-(4-fluorobenzyl)piperazin-1-yl)-3-oxoprop-1-enyl)-5-chlorophenyl)acetamide
CID 10001921

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide (CID 2670238) is (E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide is CN1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is ZXLYQIGBMNBIGR-RUDMXATFSA-N. The full InChI is InChI=1S/C20H21ClFN3O/c1-24-10-12-25(13-11-24)19-8-5-16(21)14-18(19)23-20(26)9-4-15-2-6-17(22)7-3-15/h2-9,14H,10-13H2,1H3,(H,23,26)/b9-4+.
What are the key properties of (E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 373.86 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 2670238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).