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

C21H21F3N2O2 — CID 4776070

IUPAC1-[4-(difluoromethoxy)phenyl]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=CN1CCN(Cc2ccc(F)cc2)CC1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H21F3N2O2/c22-18-5-1-16(2-6-18)15-26-13-11-25(12-14-26)10-9-20(27)17-3-7-19(8-4-17)28-21(23)24/h1-10,21H,11-15H2
InChIKeyIUCYETKDKSQERH-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.94
Rot. Bonds7

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

1-[4-(difluoromethoxy)phenyl]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 4776070) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID4776070
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=CN1CCN(Cc2ccc(F)cc2)CC1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H21F3N2O2/c22-18-5-1-16(2-6-18)15-26-13-11-25(12-14-26)10-9-20(27)17-3-7-19(8-4-17)28-21(23)24/h1-10,21H,11-15H2
InChIKeyIUCYETKDKSQERH-UHFFFAOYSA-N
XLogP3.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.94
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

(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 6211513
3-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 4866522
3-(azepan-1-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 4775984
(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
[4-(difluoromethoxy)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 38387477
2-[4-[[4-(difluoromethoxy)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45205105
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
(4-fluorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24724346
(E)-3-(1-azabicyclo[2.2.2]octan-4-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 178156558
(2R)-1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 30390452
(4-fluorophenyl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24724574

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 4776070) is 1-[4-(difluoromethoxy)phenyl]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one is O=C(C=CN1CCN(Cc2ccc(F)cc2)CC1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IUCYETKDKSQERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c22-18-5-1-16(2-6-18)15-26-13-11-25(12-14-26)10-9-20(27)17-3-7-19(8-4-17)28-21(23)24/h1-10,21H,11-15H2.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-(difluoromethoxy)phenyl]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 390.41 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 4776070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).