[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate

C20H19F3N2O4 — CID 7259287

IUPAC[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate
SMILESO=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cccc(OC(F)F)c1
InChIInChI=1S/C20H19F3N2O4/c21-15-4-6-16(7-5-15)24-8-10-25(11-9-24)18(26)13-28-19(27)14-2-1-3-17(12-14)29-20(22)23/h1-7,12,20H,8-11,13H2
InChIKeyLGLNWJXUANRWLE-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.93
Rot. Bonds6

About [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate

[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate (PubChem CID 7259287) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate
PubChem CID7259287
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate
SMILESO=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cccc(OC(F)F)c1
InChIInChI=1S/C20H19F3N2O4/c21-15-4-6-16(7-5-15)24-8-10-25(11-9-24)18(26)13-28-19(27)14-2-1-3-17(12-14)29-20(22)23/h1-7,12,20H,8-11,13H2
InChIKeyLGLNWJXUANRWLE-UHFFFAOYSA-N
XLogP2.93
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(difluoromethoxy)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 70707236
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-chlorobenzoate
CID 7378652
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55999168
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate
CID 7990009
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376508
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate
CID 46925040
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 31229427
N'-[[3-(difluoromethoxy)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111093341
2-(3-bromophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9077805
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-pyrrol-1-ylbenzoate
CID 7603625
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-anilino-3-nitrobenzoate
CID 30792612
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-benzamido-2-phenylacetate
CID 46666500

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate (CID 7259287) is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The canonical SMILES for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate is O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cccc(OC(F)F)c1.
What is the InChIKey of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
The InChIKey is LGLNWJXUANRWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c21-15-4-6-16(7-5-15)24-8-10-25(11-9-24)18(26)13-28-19(27)14-2-1-3-17(12-14)29-20(22)23/h1-7,12,20H,8-11,13H2.
What are the key properties of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate?
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate has a molecular weight of 408.38 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate is sourced from PubChem (CID 7259287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).