2-(4-fluorophenyl)-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole

C21H19F4N3O — CID 121073608

IUPAC2-(4-fluorophenyl)-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole
SMILESFc1ccc(-c2nnc(C3CCN(Cc4cccc(C(F)(F)F)c4)CC3)o2)cc1
InChIInChI=1S/C21H19F4N3O/c22-18-6-4-15(5-7-18)19-26-27-20(29-19)16-8-10-28(11-9-16)13-14-2-1-3-17(12-14)21(23,24)25/h1-7,12,16H,8-11,13H2
InChIKeyPDYYEHCOJKNKSG-UHFFFAOYSA-N
MW405.40 g/mol
LogP5.27
Rot. Bonds4

About 2-(4-fluorophenyl)-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole

2-(4-fluorophenyl)-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole (PubChem CID 121073608) has the molecular formula C21H19F4N3O and a molecular weight of 405.40 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole
PubChem CID121073608
Molecular FormulaC21H19F4N3O
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Name2-(4-fluorophenyl)-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole
SMILESFc1ccc(-c2nnc(C3CCN(Cc4cccc(C(F)(F)F)c4)CC3)o2)cc1
InChIInChI=1S/C21H19F4N3O/c22-18-6-4-15(5-7-18)19-26-27-20(29-19)16-8-10-28(11-9-16)13-14-2-1-3-17(12-14)21(23,24)25/h1-7,12,16H,8-11,13H2
InChIKeyPDYYEHCOJKNKSG-UHFFFAOYSA-N
XLogP5.27
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.40
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 75615219
1-[(3-fluorophenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine
CID 1485743
2-(4-fluorophenyl)-5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-1,3,4-oxadiazole
CID 24734047
4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 80679005
2-(1-benzylpiperidin-4-yl)-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 90542207
5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-triazole-4-carbonitrile
CID 122479017
methyl 2-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]acetate
CID 71227279
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
5-fluoro-2-[4-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]phenyl]pyrimidine
CID 141285088
N'-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboximidamide
CID 77038991
4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 4605604
2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 92568358

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-fluorophenyl)-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole (CID 121073608) is 2-(4-fluorophenyl)-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-fluorophenyl)-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole is Fc1ccc(-c2nnc(C3CCN(Cc4cccc(C(F)(F)F)c4)CC3)o2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole?
The InChIKey is PDYYEHCOJKNKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O/c22-18-6-4-15(5-7-18)19-26-27-20(29-19)16-8-10-28(11-9-16)13-14-2-1-3-17(12-14)21(23,24)25/h1-7,12,16H,8-11,13H2.
What are the key properties of 2-(4-fluorophenyl)-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole?
2-(4-fluorophenyl)-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole has a molecular weight of 405.40 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 121073608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).