2-(4-nitrophenyl)-5-[1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole

C22H22F3N5O3 — CID 46614929

IUPAC2-(4-nitrophenyl)-5-[1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
SMILESCC(c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H22F3N5O3/c1-15(20-26-27-21(33-20)17-5-7-19(8-6-17)30(31)32)29-11-9-28(10-12-29)14-16-3-2-4-18(13-16)22(23,24)25/h2-8,13,15H,9-12,14H2,1H3
InChIKeyLRWHAHPHCRCBDW-UHFFFAOYSA-N
MW461.44 g/mol
LogP4.54
Rot. Bonds6

About 2-(4-nitrophenyl)-5-[1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole

2-(4-nitrophenyl)-5-[1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole (PubChem CID 46614929) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5-[1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5-[1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
PubChem CID46614929
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name2-(4-nitrophenyl)-5-[1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
SMILESCC(c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H22F3N5O3/c1-15(20-26-27-21(33-20)17-5-7-19(8-6-17)30(31)32)29-11-9-28(10-12-29)14-16-3-2-4-18(13-16)22(23,24)25/h2-8,13,15H,9-12,14H2,1H3
InChIKeyLRWHAHPHCRCBDW-UHFFFAOYSA-N
XLogP4.54
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 2838112
2-(4-methoxyphenyl)-5-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 8597865
2-[4-[1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55470939
3-ethyl-5-[1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 134052552
2-[(1S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 8539713
2-(4-methoxyphenyl)-5-[(1S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 9130894
2-(3-chlorophenyl)-5-[1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 46595701
3-[[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]benzonitrile
CID 56684754
2-methyl-5-[(1R)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 51963529
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
2-(4-fluorophenyl)-5-[(1R)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 30637072
2-(4-fluorophenyl)-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole
CID 121073608

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-5-[1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-nitrophenyl)-5-[1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole (CID 46614929) is 2-(4-nitrophenyl)-5-[1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-nitrophenyl)-5-[1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-nitrophenyl)-5-[1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole is CC(c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-(4-nitrophenyl)-5-[1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole?
The InChIKey is LRWHAHPHCRCBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-15(20-26-27-21(33-20)17-5-7-19(8-6-17)30(31)32)29-11-9-28(10-12-29)14-16-3-2-4-18(13-16)22(23,24)25/h2-8,13,15H,9-12,14H2,1H3.
What are the key properties of 2-(4-nitrophenyl)-5-[1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole?
2-(4-nitrophenyl)-5-[1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole has a molecular weight of 461.44 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5-[1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 46614929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).