N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,2,5-oxadiazole-3-carboxamide

C28H28FN5O3 — CID 156906400

IUPACN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2cnon2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
InChIInChI=1S/C28H28FN5O3/c1-28(2,3)21-9-11-23(12-10-21)34(27(36)24-18-32-37-33-24)25(20-7-5-14-30-17-20)26(35)31-15-13-19-6-4-8-22(29)16-19/h4-12,14,16-18,25H,13,15H2,1-3H3,(H,31,35)
InChIKeyVLQUGEUPDVOABA-UHFFFAOYSA-N
MW501.56 g/mol
LogP4.65
Rot. Bonds8

About N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,2,5-oxadiazole-3-carboxamide

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 156906400) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID156906400
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2cnon2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
InChIInChI=1S/C28H28FN5O3/c1-28(2,3)21-9-11-23(12-10-21)34(27(36)24-18-32-37-33-24)25(20-7-5-14-30-17-20)26(35)31-15-13-19-6-4-8-22(29)16-19/h4-12,14,16-18,25H,13,15H2,1-3H3,(H,31,35)
InChIKeyVLQUGEUPDVOABA-UHFFFAOYSA-N
XLogP4.65
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,2,5-oxadiazole-3-carboxamide (CID 156906400) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,2,5-oxadiazole-3-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2cnon2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is VLQUGEUPDVOABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-28(2,3)21-9-11-23(12-10-21)34(27(36)24-18-32-37-33-24)25(20-7-5-14-30-17-20)26(35)31-15-13-19-6-4-8-22(29)16-19/h4-12,14,16-18,25H,13,15H2,1-3H3,(H,31,35).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,2,5-oxadiazole-3-carboxamide?
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 156906400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).