[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium

C21H26F2N3O2+ — CID 8593616

IUPAC[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium
SMILESCOc1ccc(N2CCN(C(=O)C[NH2+][C@H](C)c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C21H25F2N3O2/c1-15(19-8-3-16(22)13-20(19)23)24-14-21(27)26-11-9-25(10-12-26)17-4-6-18(28-2)7-5-17/h3-8,13,15,24H,9-12,14H2,1-2H3/p+1/t15-/m1/s1
InChIKeyOIVIBDDPZDTBRX-OAHLLOKOSA-O
MW390.45 g/mol
LogP1.95
Rot. Bonds6

About [(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium

[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium (PubChem CID 8593616) has the molecular formula C21H26F2N3O2+ and a molecular weight of 390.45 g/mol. Its IUPAC name is [(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium
PubChem CID8593616
Molecular FormulaC21H26F2N3O2+
Molecular Weight390.45 g/mol
Exact Mass390.20
IUPAC Name[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium
SMILESCOc1ccc(N2CCN(C(=O)C[NH2+][C@H](C)c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C21H25F2N3O2/c1-15(19-8-3-16(22)13-20(19)23)24-14-21(27)26-11-9-25(10-12-26)17-4-6-18(28-2)7-5-17/h3-8,13,15,24H,9-12,14H2,1-2H3/p+1/t15-/m1/s1
InChIKeyOIVIBDDPZDTBRX-OAHLLOKOSA-O
XLogP1.95
TPSA49.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-difluorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108952804
2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 18096733
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
N-(2,5-difluorophenyl)-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 3258791
2-(6-fluoroindol-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 39334214
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 113079882
2-(3-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 112996017
1-(2,4-difluorophenyl)-3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 42768647
5-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297793
2-(2-fluoro-4-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 37479293
[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium
CID 2557263

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium (CID 8593616) is [(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium is COc1ccc(N2CCN(C(=O)C[NH2+][C@H](C)c3ccc(F)cc3F)CC2)cc1.
What is the InChIKey of [(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium?
The InChIKey is OIVIBDDPZDTBRX-OAHLLOKOSA-O. The full InChI is InChI=1S/C21H25F2N3O2/c1-15(19-8-3-16(22)13-20(19)23)24-14-21(27)26-11-9-25(10-12-26)17-4-6-18(28-2)7-5-17/h3-8,13,15,24H,9-12,14H2,1-2H3/p+1/t15-/m1/s1.
What are the key properties of [(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium?
[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium has a molecular weight of 390.45 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,4-difluorophenyl)ethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 8593616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).