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

C25H30F3N5O4 — CID 54754679

IUPAC1-[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
SMILESCCn1nc(-c2nc(-c3ccc(CCN4CCC(C(=O)O)CC4)c(C(F)(F)F)c3)no2)cc1OC(C)C
InChIInChI=1S/C25H30F3N5O4/c1-4-33-21(36-15(2)3)14-20(30-33)23-29-22(31-37-23)18-6-5-16(19(13-18)25(26,27)28)7-10-32-11-8-17(9-12-32)24(34)35/h5-6,13-15,17H,4,7-12H2,1-3H3,(H,34,35)
InChIKeyMKKHRKLQHZJVTM-UHFFFAOYSA-N
MW521.54 g/mol
LogP4.77
Rot. Bonds9

About 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

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 (PubChem CID 54754679) has the molecular formula C25H30F3N5O4 and a molecular weight of 521.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID54754679
Molecular FormulaC25H30F3N5O4
Molecular Weight521.54 g/mol
Exact Mass521.22
IUPAC Name1-[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
SMILESCCn1nc(-c2nc(-c3ccc(CCN4CCC(C(=O)O)CC4)c(C(F)(F)F)c3)no2)cc1OC(C)C
InChIInChI=1S/C25H30F3N5O4/c1-4-33-21(36-15(2)3)14-20(30-33)23-29-22(31-37-23)18-6-5-16(19(13-18)25(26,27)28)7-10-32-11-8-17(9-12-32)24(34)35/h5-6,13-15,17H,4,7-12H2,1-3H3,(H,34,35)
InChIKeyMKKHRKLQHZJVTM-UHFFFAOYSA-N
XLogP4.77
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1nc(-c2nc(-c3ccc(CCN4CCC(C(=O)O)CC4)c(C(F)(F)F)c3)no2)cc1OC(C)C.
What is the InChIKey of 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?
The InChIKey is MKKHRKLQHZJVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O4/c1-4-33-21(36-15(2)3)14-20(30-33)23-29-22(31-37-23)18-6-5-16(19(13-18)25(26,27)28)7-10-32-11-8-17(9-12-32)24(34)35/h5-6,13-15,17H,4,7-12H2,1-3H3,(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 521.54 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54754679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).