N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide

C22H23ClFN3O2 — CID 10001921

IUPACN-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H23ClFN3O2/c1-16(28)25-21-14-19(23)6-4-18(21)5-9-22(29)27-12-10-26(11-13-27)15-17-2-7-20(24)8-3-17/h2-9,14H,10-13,15H2,1H3,(H,25,28)/b9-5+
InChIKeyVRHDKJQVCPDYJB-WEVVVXLNSA-N
MW415.90 g/mol
LogP3.80
Rot. Bonds5

About N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide

N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide (PubChem CID 10001921) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
PubChem CID10001921
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC NameN-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H23ClFN3O2/c1-16(28)25-21-14-19(23)6-4-18(21)5-9-22(29)27-12-10-26(11-13-27)15-17-2-7-20(24)8-3-17/h2-9,14H,10-13,15H2,1H3,(H,25,28)/b9-5+
InChIKeyVRHDKJQVCPDYJB-WEVVVXLNSA-N
XLogP3.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.80
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

N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide;hydrochloride
CID 91826455
N-[5-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-(1-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 68570747
tert-butyl 9-[(E)-3-(2-acetamido-4-chlorophenyl)prop-2-enoyl]-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
CID 58946742
acetylene;(E)-3-[4-chloro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 142887228
[5-chloro-2-[3-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
CID 68535205
[5-chloro-2-[(E)-3-[7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]phenyl]urea
CID 58946717
1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-propan-2-ylurea
CID 58946877
1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-cyclopropylurea
CID 58946919
1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-propylurea
CID 58946893
tert-butyl N-[5-chloro-2-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]phenyl]carbamate
CID 58946737
N-[2-[(E)-3-[3-acetyl-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-5-chloro-4-methylphenyl]acetamide
CID 58946761
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 26756650

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The IUPAC name of N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide (CID 10001921) is N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide.
What is the SMILES notation for N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The canonical SMILES for N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide is CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The InChIKey is VRHDKJQVCPDYJB-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H23ClFN3O2/c1-16(28)25-21-14-19(23)6-4-18(21)5-9-22(29)27-12-10-26(11-13-27)15-17-2-7-20(24)8-3-17/h2-9,14H,10-13,15H2,1H3,(H,25,28)/b9-5+.
What are the key properties of N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide has a molecular weight of 415.90 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 10001921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).