N-[4-[4-[[4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide

C29H26F3N5O3 — CID 46099955

IUPACN-[4-[4-[[4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)cc3)CC2)cc1
InChIInChI=1S/C29H26F3N5O3/c1-19(38)33-25-11-9-22(10-12-25)28(39)37-15-13-36(14-16-37)18-20-5-7-21(8-6-20)26-34-27(40-35-26)23-3-2-4-24(17-23)29(30,31)32/h2-12,17H,13-16,18H2,1H3,(H,33,38)
InChIKeyDDLOSTMASQWFQI-UHFFFAOYSA-N
MW549.55 g/mol
LogP5.34
Rot. Bonds6

About N-[4-[4-[[4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide

N-[4-[4-[[4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide (PubChem CID 46099955) has the molecular formula C29H26F3N5O3 and a molecular weight of 549.55 g/mol. Its IUPAC name is N-[4-[4-[[4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[[4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide
PubChem CID46099955
Molecular FormulaC29H26F3N5O3
Molecular Weight549.55 g/mol
Exact Mass549.20
IUPAC NameN-[4-[4-[[4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)cc3)CC2)cc1
InChIInChI=1S/C29H26F3N5O3/c1-19(38)33-25-11-9-22(10-12-25)28(39)37-15-13-36(14-16-37)18-20-5-7-21(8-6-20)26-34-27(40-35-26)23-3-2-4-24(17-23)29(30,31)32/h2-12,17H,13-16,18H2,1H3,(H,33,38)
InChIKeyDDLOSTMASQWFQI-UHFFFAOYSA-N
XLogP5.34
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-cyano-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide
CID 42628839
5-[3,5-bis(trifluoromethyl)phenyl]-3-(2,3-dihydro-1H-indol-5-yl)-1,2,4-oxadiazole
CID 57403435
N,N-Diethyl-2-{4-[2-fluoro-4-(3-methyl-[1,2,4]oxadiazol-5-yl)-phenyl]-piperazin-1-yl}-2-phenyl-acetamide
CID 58055741
N,N-diethyl-2-[4-[2-fluoro-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055758
1-{4-[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitrophenyl}piperidine
CID 16016320
1-(2-methylphenyl)-N-{2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}-5-oxopyrrolidine-3-carboxamide
CID 16016621
1-(2-methylphenyl)-N-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}-5-oxopyrrolidine-3-carboxamide
CID 16016629
[1-[4-(3-Methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;hydrochloride
CID 44529495
1-benzyl-N-{4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}-5-oxopyrrolidine-3-carboxamide
CID 50747793
1-[(4-methylphenyl)methyl]-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 165117335
1-[(4-fluorophenyl)methyl]-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 165117365
4-[4-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 46323974

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[[4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide (CID 46099955) is N-[4-[4-[[4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[[4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[[4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(-c4noc(-c5cccc(C(F)(F)F)c5)n4)cc3)CC2)cc1.
What is the InChIKey of N-[4-[4-[[4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide?
The InChIKey is DDLOSTMASQWFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O3/c1-19(38)33-25-11-9-22(10-12-25)28(39)37-15-13-36(14-16-37)18-20-5-7-21(8-6-20)26-34-27(40-35-26)23-3-2-4-24(17-23)29(30,31)32/h2-12,17H,13-16,18H2,1H3,(H,33,38).
What are the key properties of N-[4-[4-[[4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide?
N-[4-[4-[[4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide has a molecular weight of 549.55 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[4-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 46099955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).