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

C24H27ClFN3O3 — CID 68570747

IUPACN-[5-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-(1-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)ccc1C=CC(=O)N1CCN(Cc2ccc(F)cc2)CC1C(C)O
InChIInChI=1S/C24H27ClFN3O3/c1-16(30)23-15-28(14-18-3-8-21(26)9-4-18)11-12-29(23)24(32)10-6-19-5-7-20(25)13-22(19)27-17(2)31/h3-10,13,16,23,30H,11-12,14-15H2,1-2H3,(H,27,31)
InChIKeySKPCBVVMWXFRBX-UHFFFAOYSA-N
MW459.95 g/mol
LogP3.54
Rot. Bonds6

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

N-[5-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-(1-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide (PubChem CID 68570747) has the molecular formula C24H27ClFN3O3 and a molecular weight of 459.95 g/mol. Its IUPAC name is N-[5-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-(1-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-(1-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
PubChem CID68570747
Molecular FormulaC24H27ClFN3O3
Molecular Weight459.95 g/mol
Exact Mass459.17
IUPAC NameN-[5-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-(1-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)ccc1C=CC(=O)N1CCN(Cc2ccc(F)cc2)CC1C(C)O
InChIInChI=1S/C24H27ClFN3O3/c1-16(30)23-15-28(14-18-3-8-21(26)9-4-18)11-12-29(23)24(32)10-6-19-5-7-20(25)13-22(19)27-17(2)31/h3-10,13,16,23,30H,11-12,14-15H2,1-2H3,(H,27,31)
InChIKeySKPCBVVMWXFRBX-UHFFFAOYSA-N
XLogP3.54
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 10001921
[5-chloro-2-[3-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
CID 68535205
3-(2-bromo-4-chlorophenyl)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 90847097
N-[5-chloro-4-cyano-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 58683718
methyl 5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 10410466
methyl 2-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetate
CID 10456154
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
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
[5-chloro-2-[3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
CID 68537909
[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-cyclopropylurea
CID 58946919

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-(1-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The IUPAC name of N-[5-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-(1-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide (CID 68570747) is N-[5-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-(1-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide.
What is the SMILES notation for N-[5-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-(1-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The canonical SMILES for N-[5-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-(1-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide is CC(=O)Nc1cc(Cl)ccc1C=CC(=O)N1CCN(Cc2ccc(F)cc2)CC1C(C)O.
What is the InChIKey of N-[5-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-(1-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The InChIKey is SKPCBVVMWXFRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O3/c1-16(30)23-15-28(14-18-3-8-21(26)9-4-18)11-12-29(23)24(32)10-6-19-5-7-20(25)13-22(19)27-17(2)31/h3-10,13,16,23,30H,11-12,14-15H2,1-2H3,(H,27,31).
What are the key properties of N-[5-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-(1-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
N-[5-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-(1-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide has a molecular weight of 459.95 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[3-[4-[(4-fluorophenyl)methyl]-2-(1-hydroxyethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 68570747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).