[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate

C19H17F3N2O3 — CID 46925040

IUPAC[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate
SMILESO=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cc(F)ccc1F
InChIInChI=1S/C19H17F3N2O3/c20-13-1-4-15(5-2-13)23-7-9-24(10-8-23)18(25)12-27-19(26)16-11-14(21)3-6-17(16)22/h1-6,11H,7-10,12H2
InChIKeyRNDWIUDGAWNUTN-UHFFFAOYSA-N
MW378.35 g/mol
LogP2.61
Rot. Bonds4

About [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate

[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate (PubChem CID 46925040) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate
PubChem CID46925040
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate
SMILESO=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cc(F)ccc1F
InChIInChI=1S/C19H17F3N2O3/c20-13-1-4-15(5-2-13)23-7-9-24(10-8-23)18(25)12-27-19(26)16-11-14(21)3-6-17(16)22/h1-6,11H,7-10,12H2
InChIKeyRNDWIUDGAWNUTN-UHFFFAOYSA-N
XLogP2.61
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate
CID 46925039
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-chlorobenzoate
CID 7378652
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376508
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55999168
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 7259287
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate
CID 7990009
2-(2,4-dichlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 2304004
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9081184
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-chloro-2-hydroxybenzoate
CID 7990421
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 55403110
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate
CID 24572577
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 31229427

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate?
The IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate (CID 46925040) is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate.
What is the SMILES notation for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate?
The canonical SMILES for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate is O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cc(F)ccc1F.
What is the InChIKey of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate?
The InChIKey is RNDWIUDGAWNUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c20-13-1-4-15(5-2-13)23-7-9-24(10-8-23)18(25)12-27-19(26)16-11-14(21)3-6-17(16)22/h1-6,11H,7-10,12H2.
What are the key properties of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate?
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate has a molecular weight of 378.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate is sourced from PubChem (CID 46925040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).