benzyl N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate

C20H21F2N3O3 — CID 16748954

IUPACbenzyl N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate
SMILESO=C(NCC(=O)N1CCN(c2ccc(F)cc2F)CC1)OCc1ccccc1
InChIInChI=1S/C20H21F2N3O3/c21-16-6-7-18(17(22)12-16)24-8-10-25(11-9-24)19(26)13-23-20(27)28-14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,23,27)
InChIKeyTWIBPNOIQLHYGM-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.54
Rot. Bonds5

About benzyl N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate

benzyl N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 16748954) has the molecular formula C20H21F2N3O3 and a molecular weight of 389.40 g/mol. Its IUPAC name is benzyl N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID16748954
Molecular FormulaC20H21F2N3O3
Molecular Weight389.40 g/mol
Exact Mass389.16
IUPAC Namebenzyl N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate
SMILESO=C(NCC(=O)N1CCN(c2ccc(F)cc2F)CC1)OCc1ccccc1
InChIInChI=1S/C20H21F2N3O3/c21-16-6-7-18(17(22)12-16)24-8-10-25(11-9-24)19(26)13-23-20(27)28-14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,23,27)
InChIKeyTWIBPNOIQLHYGM-UHFFFAOYSA-N
XLogP2.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 16748952
N-benzyl-4-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113106624
benzyl N-[2-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 122336449
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate
CID 67225663
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113079899
benzyl N-[2-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 122336159
1-[4-(2,4-difluorophenyl)piperazin-1-yl]butan-1-one
CID 113079847
benzyl N-[2-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 122339805
benzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate
CID 55874885
benzyl N-[2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 122340862
benzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 74307056

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate (CID 16748954) is benzyl N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate is O=C(NCC(=O)N1CCN(c2ccc(F)cc2F)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is TWIBPNOIQLHYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3/c21-16-6-7-18(17(22)12-16)24-8-10-25(11-9-24)19(26)13-23-20(27)28-14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,23,27).
What are the key properties of benzyl N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate?
benzyl N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 389.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 16748954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).