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

C17H17F3N4O4 — CID 122092061

IUPAC1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
SMILESCc1noc(-c2ccc(C(F)(F)F)cc2NC(=O)N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C17H17F3N4O4/c1-9-21-14(28-23-9)12-3-2-11(17(18,19)20)8-13(12)22-16(27)24-6-4-10(5-7-24)15(25)26/h2-3,8,10H,4-7H2,1H3,(H,22,27)(H,25,26)
InChIKeyUNYGOBQLOOPUCA-UHFFFAOYSA-N
MW398.34 g/mol
LogP3.39
Rot. Bonds3

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

1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylic acid (PubChem CID 122092061) has the molecular formula C17H17F3N4O4 and a molecular weight of 398.34 g/mol. Its IUPAC name is 1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
PubChem CID122092061
Molecular FormulaC17H17F3N4O4
Molecular Weight398.34 g/mol
Exact Mass398.12
IUPAC Name1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
SMILESCc1noc(-c2ccc(C(F)(F)F)cc2NC(=O)N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C17H17F3N4O4/c1-9-21-14(28-23-9)12-3-2-11(17(18,19)20)8-13(12)22-16(27)24-6-4-10(5-7-24)15(25)26/h2-3,8,10H,4-7H2,1H3,(H,22,27)(H,25,26)
InChIKeyUNYGOBQLOOPUCA-UHFFFAOYSA-N
XLogP3.39
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[[2-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122086831
4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-N-[2-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxamide
CID 56724151
4-(1-hydroxyethyl)-N-[2-methyl-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 111566336
4-(cyclopropanecarbonyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 47032802
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46266865
1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122074673
1-acetyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 108804445
1-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122084742
2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 22143302
2-(morpholine-4-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 22268773
5-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 170984863
1-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086313

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylic acid (CID 122092061) is 1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylic acid is Cc1noc(-c2ccc(C(F)(F)F)cc2NC(=O)N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is UNYGOBQLOOPUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O4/c1-9-21-14(28-23-9)12-3-2-11(17(18,19)20)8-13(12)22-16(27)24-6-4-10(5-7-24)15(25)26/h2-3,8,10H,4-7H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylic acid?
1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 398.34 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122092061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).