3-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one

C21H20Cl2F2N2O2 — CID 4866522

IUPAC3-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(C=CN1CCN(Cc2ccc(Cl)cc2Cl)CC1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H20Cl2F2N2O2/c22-17-4-1-16(19(23)13-17)14-27-11-9-26(10-12-27)8-7-20(28)15-2-5-18(6-3-15)29-21(24)25/h1-8,13,21H,9-12,14H2
InChIKeyDWKVQCMBWKZEIQ-UHFFFAOYSA-N
MW441.31 g/mol
LogP5.11
Rot. Bonds7

About 3-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one

3-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 4866522) has the molecular formula C21H20Cl2F2N2O2 and a molecular weight of 441.31 g/mol. Its IUPAC name is 3-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID4866522
Molecular FormulaC21H20Cl2F2N2O2
Molecular Weight441.31 g/mol
Exact Mass440.09
IUPAC Name3-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(C=CN1CCN(Cc2ccc(Cl)cc2Cl)CC1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H20Cl2F2N2O2/c22-17-4-1-16(19(23)13-17)14-27-11-9-26(10-12-27)8-7-20(28)15-2-5-18(6-3-15)29-21(24)25/h1-8,13,21H,9-12,14H2
InChIKeyDWKVQCMBWKZEIQ-UHFFFAOYSA-N
XLogP5.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.31
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 4776070
3-(azepan-1-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 4775984
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 6211513
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 6211495
1-[3-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 4776214
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612438
[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19296952
(E)-1-(4-chlorophenyl)-3-piperidin-1-ylprop-2-en-1-one
CID 877875
(E)-1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 1046805
1-[(2,4-dichlorophenyl)methyl]azetidine
CID 127007358
2-(2,4-dichlorophenyl)-1-[4-(difluoromethoxy)phenyl]ethanol
CID 65146137
(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 17021651

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 3-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one (CID 4866522) is 3-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one is O=C(C=CN1CCN(Cc2ccc(Cl)cc2Cl)CC1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is DWKVQCMBWKZEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F2N2O2/c22-17-4-1-16(19(23)13-17)14-27-11-9-26(10-12-27)8-7-20(28)15-2-5-18(6-3-15)29-21(24)25/h1-8,13,21H,9-12,14H2.
What are the key properties of 3-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
3-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 441.31 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 4866522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).