N-[2-[(2,2-diphenylacetyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide

C25H21FN4O3 — CID 17083936

IUPACN-[2-[(2,2-diphenylacetyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)C(c1ccccc1)c1ccccc1)c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C25H21FN4O3/c26-20-13-11-19(12-14-20)22-29-25(33-30-22)24(32)28-16-15-27-23(31)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,27,31)(H,28,32)
InChIKeyRGTHWONUOBKICG-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.55
Rot. Bonds8

About N-[2-[(2,2-diphenylacetyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide

N-[2-[(2,2-diphenylacetyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083936) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is N-[2-[(2,2-diphenylacetyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2,2-diphenylacetyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083936
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC NameN-[2-[(2,2-diphenylacetyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)C(c1ccccc1)c1ccccc1)c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C25H21FN4O3/c26-20-13-11-19(12-14-20)22-29-25(33-30-22)24(32)28-16-15-27-23(31)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,27,31)(H,28,32)
InChIKeyRGTHWONUOBKICG-UHFFFAOYSA-N
XLogP3.55
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083881
3-(4-fluorophenyl)-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765201
3-(4-fluorophenyl)-N-[(2R)-2-hydroxypropyl]-1,2,4-oxadiazole-5-carboxamide
CID 42534811
3-(4-fluorophenyl)-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083937
3-(4-fluorophenyl)-N-[2-[(2-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083922
N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083893
3-(4-fluorophenyl)-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083918
N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083888
N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083486
3-(4-fluorophenyl)-N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083919
N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084206
N-[(2R)-2-hydroxy-2-phenylethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 41129917

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,2-diphenylacetyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[(2,2-diphenylacetyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide (CID 17083936) is N-[2-[(2,2-diphenylacetyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[(2,2-diphenylacetyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[(2,2-diphenylacetyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide is O=C(NCCNC(=O)C(c1ccccc1)c1ccccc1)c1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of N-[2-[(2,2-diphenylacetyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is RGTHWONUOBKICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c26-20-13-11-19(12-14-20)22-29-25(33-30-22)24(32)28-16-15-27-23(31)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,27,31)(H,28,32).
What are the key properties of N-[2-[(2,2-diphenylacetyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
N-[2-[(2,2-diphenylacetyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 444.47 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,2-diphenylacetyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).