1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid

C24H23F4N3O4 — CID 137385053

IUPAC1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(-c3noc(-c4ccc(OCCF)c(C(F)(F)F)c4)n3)cc2)CC1
InChIInChI=1S/C24H23F4N3O4/c25-9-12-34-20-6-5-18(13-19(20)24(26,27)28)22-29-21(30-35-22)16-3-1-15(2-4-16)14-31-10-7-17(8-11-31)23(32)33/h1-6,13,17H,7-12,14H2,(H,32,33)
InChIKeyCIASZRXRBZVOAN-UHFFFAOYSA-N
MW493.46 g/mol
LogP5.07
Rot. Bonds8

About 1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid

1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 137385053) has the molecular formula C24H23F4N3O4 and a molecular weight of 493.46 g/mol. Its IUPAC name is 1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID137385053
Molecular FormulaC24H23F4N3O4
Molecular Weight493.46 g/mol
Exact Mass493.16
IUPAC Name1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(-c3noc(-c4ccc(OCCF)c(C(F)(F)F)c4)n3)cc2)CC1
InChIInChI=1S/C24H23F4N3O4/c25-9-12-34-20-6-5-18(13-19(20)24(26,27)28)22-29-21(30-35-22)16-3-1-15(2-4-16)14-31-10-7-17(8-11-31)23(32)33/h1-6,13,17H,7-12,14H2,(H,32,33)
InChIKeyCIASZRXRBZVOAN-UHFFFAOYSA-N
XLogP5.07
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylcarbamic acid
CID 137370438
[4-[5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 137385043
2-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]ethanamine
CID 137371328
2-[2-[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propane-1,3-diol
CID 158956523
5-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
CID 158671058
1-[[4-[5-[3-phenyl-4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 162578968
5-[3-ethoxy-4-(2-(18F)fluoroethoxy)phenyl]-3-phenyl-1,2,4-oxadiazole
CID 159007615
1-[[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846820
[4-carboxyoxy-1-[[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450345
5-[4-(2-fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
CID 157474141
5-[4-(2-(18F)fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
CID 158564414
1-[2-[4-[5-(1-ethyl-5-propan-2-yloxypyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxylic acid
CID 54754679

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 137385053) is 1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2ccc(-c3noc(-c4ccc(OCCF)c(C(F)(F)F)c4)n3)cc2)CC1.
What is the InChIKey of 1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is CIASZRXRBZVOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N3O4/c25-9-12-34-20-6-5-18(13-19(20)24(26,27)28)22-29-21(30-35-22)16-3-1-15(2-4-16)14-31-10-7-17(8-11-31)23(32)33/h1-6,13,17H,7-12,14H2,(H,32,33).
What are the key properties of 1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?
1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 493.46 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 137385053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).