1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one

C18H22ClFN4O2 — CID 55713045

IUPAC1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCc1noc(CCCC(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)n1
InChIInChI=1S/C18H22ClFN4O2/c1-13-21-17(26-22-13)3-2-4-18(25)24-9-7-23(8-10-24)12-14-5-6-15(20)11-16(14)19/h5-6,11H,2-4,7-10,12H2,1H3
InChIKeyZCNVCQTWAGKYGG-UHFFFAOYSA-N
MW380.85 g/mol
LogP2.84
Rot. Bonds6

About 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one

1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one (PubChem CID 55713045) has the molecular formula C18H22ClFN4O2 and a molecular weight of 380.85 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
PubChem CID55713045
Molecular FormulaC18H22ClFN4O2
Molecular Weight380.85 g/mol
Exact Mass380.14
IUPAC Name1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESCc1noc(CCCC(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)n1
InChIInChI=1S/C18H22ClFN4O2/c1-13-21-17(26-22-13)3-2-4-18(25)24-9-7-23(8-10-24)12-14-5-6-15(20)11-16(14)19/h5-6,11H,2-4,7-10,12H2,1H3
InChIKeyZCNVCQTWAGKYGG-UHFFFAOYSA-N
XLogP2.84
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 71895509
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982448
3-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560262
N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide
CID 34820631
N-(2-ethylphenyl)-2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl]piperazin-1-yl]acetamide
CID 55789750
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 55690423
2-(4-bromo-5-methylpyrazol-1-yl)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531470
2-[1-[7-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-7-oxoheptyl]triazol-4-yl]-2-methylpropanoic acid
CID 166325758
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
CID 55655794
N,N-diethyl-2-[4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]piperazin-1-yl]acetamide
CID 55685644
(2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119853350

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The IUPAC name of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one (CID 55713045) is 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one.
What is the SMILES notation for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The canonical SMILES for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one is Cc1noc(CCCC(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)n1.
What is the InChIKey of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
The InChIKey is ZCNVCQTWAGKYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O2/c1-13-21-17(26-22-13)3-2-4-18(25)24-9-7-23(8-10-24)12-14-5-6-15(20)11-16(14)19/h5-6,11H,2-4,7-10,12H2,1H3.
What are the key properties of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one?
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one has a molecular weight of 380.85 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one is sourced from PubChem (CID 55713045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).