1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-4-carboxamide

C27H26F3N7O3 — CID 24786024

IUPAC1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-4-carboxamide
SMILESO=C(NCCNC(=O)C1CCN(c2nnc(-c3ccccc3)o2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C27H26F3N7O3/c28-27(29,30)22-21(17-37(35-22)20-9-5-2-6-10-20)24(39)32-14-13-31-23(38)18-11-15-36(16-12-18)26-34-33-25(40-26)19-7-3-1-4-8-19/h1-10,17-18H,11-16H2,(H,31,38)(H,32,39)
InChIKeyDXUBAWAKOYBEBK-UHFFFAOYSA-N
MW553.55 g/mol
LogP3.70
Rot. Bonds8

About 1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-4-carboxamide

1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-4-carboxamide (PubChem CID 24786024) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-4-carboxamide
PubChem CID24786024
Molecular FormulaC27H26F3N7O3
Molecular Weight553.55 g/mol
Exact Mass553.20
IUPAC Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-4-carboxamide
SMILESO=C(NCCNC(=O)C1CCN(c2nnc(-c3ccccc3)o2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C27H26F3N7O3/c28-27(29,30)22-21(17-37(35-22)20-9-5-2-6-10-20)24(39)32-14-13-31-23(38)18-11-15-36(16-12-18)26-34-33-25(40-26)19-7-3-1-4-8-19/h1-10,17-18H,11-16H2,(H,31,38)(H,32,39)
InChIKeyDXUBAWAKOYBEBK-UHFFFAOYSA-N
XLogP3.70
TPSA118.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049754
US11390631, Example 202
CID 134461386
US11390631, Example 36
CID 134461419
1-[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-YL]-N-[(pyridin-2-YL)methyl]piperidine-4-carboxamide
CID 53201097
US11390631, Example 283
CID 134461213
US11390631, Example 411
CID 134461470
4-(5-Phenyl-1,3,4-oxadiazol-2-yl)-1-(6-phenylpyridazin-3-yl)pyrazol-5-amine
CID 139219683
5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methyl-N-(2-pyridin-4-ylethyl)-1,3,4-oxadiazol-2-amine
CID 9985039
5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-[2-(1-methylpyrrol-2-yl)ethyl]-1,3,4-oxadiazol-2-amine
CID 10030174
[2-[[5-(3-Fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 10203024
5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methyl-N-(2-pyridin-2-ylethyl)-1,3,4-oxadiazol-2-amine
CID 10257007
1-phenyl-3-(trifluoromethyl)-N-[2-[[4-[5-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-yl]cyclohexanecarbonyl]amino]ethyl]pyrazole-4-carboxamide
CID 24786026

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-4-carboxamide (CID 24786024) is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-4-carboxamide is O=C(NCCNC(=O)C1CCN(c2nnc(-c3ccccc3)o2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-4-carboxamide?
The InChIKey is DXUBAWAKOYBEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O3/c28-27(29,30)22-21(17-37(35-22)20-9-5-2-6-10-20)24(39)32-14-13-31-23(38)18-11-15-36(16-12-18)26-34-33-25(40-26)19-7-3-1-4-8-19/h1-10,17-18H,11-16H2,(H,31,38)(H,32,39).
What are the key properties of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-4-carboxamide?
1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-4-carboxamide has a molecular weight of 553.55 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 24786024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).