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

C22H31FN4O2 — CID 93014315

IUPAC(3S)-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
SMILESC[C@H](CC(=O)N1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1)CC(C)(C)C
InChIInChI=1S/C22H31FN4O2/c1-16(14-22(2,3)4)13-20(28)27-11-9-26(10-12-27)15-19-24-21(29-25-19)17-5-7-18(23)8-6-17/h5-8,16H,9-15H2,1-4H3/t16-/m1/s1
InChIKeySTKMXTBOWGHAQN-MRXNPFEDSA-N
MW402.51 g/mol
LogP3.98
Rot. Bonds6

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

(3S)-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 93014315) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is (3S)-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
PubChem CID93014315
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC Name(3S)-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
SMILESC[C@H](CC(=O)N1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1)CC(C)(C)C
InChIInChI=1S/C22H31FN4O2/c1-16(14-22(2,3)4)13-20(28)27-11-9-26(10-12-27)15-19-24-21(29-25-19)17-5-7-18(23)8-6-17/h5-8,16H,9-15H2,1-4H3/t16-/m1/s1
InChIKeySTKMXTBOWGHAQN-MRXNPFEDSA-N
XLogP3.98
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 42691830
1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 50755604
2-ethyl-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]hexan-1-one
CID 42691847
(4-ethylphenyl)-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone
CID 42879635
1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 42879636
(3-fluorophenyl)-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone
CID 42879634
5-(4-fluorophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 167279716
1-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 42691863
3-chloro-2,2-dimethyl-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 42692069
2-(4-methoxyphenyl)-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethanone
CID 42879730
3-phenyl-1-[4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 42692066
1-[4-[[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 42691922

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of (3S)-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one (CID 93014315) is (3S)-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for (3S)-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for (3S)-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one is C[C@H](CC(=O)N1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1)CC(C)(C)C.
What is the InChIKey of (3S)-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is STKMXTBOWGHAQN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H31FN4O2/c1-16(14-22(2,3)4)13-20(28)27-11-9-26(10-12-27)15-19-24-21(29-25-19)17-5-7-18(23)8-6-17/h5-8,16H,9-15H2,1-4H3/t16-/m1/s1.
What are the key properties of (3S)-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one?
(3S)-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 402.51 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 93014315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).