N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide

C28H27FN4O4 — CID 156906619

IUPACN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
SMILESCOc1cc(C)ccc1CN(C(=O)c1cocn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1
InChIInChI=1S/C28H27FN4O4/c1-19-8-9-22(25(13-19)36-2)16-33(28(35)24-17-37-18-32-24)26(21-6-4-11-30-15-21)27(34)31-12-10-20-5-3-7-23(29)14-20/h3-9,11,13-15,17-18,26H,10,12,16H2,1-2H3,(H,31,34)
InChIKeyGBLRUXFANZEWHE-UHFFFAOYSA-N
MW502.55 g/mol
LogP4.27
Rot. Bonds10

About N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide

N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 156906619) has the molecular formula C28H27FN4O4 and a molecular weight of 502.55 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID156906619
Molecular FormulaC28H27FN4O4
Molecular Weight502.55 g/mol
Exact Mass502.20
IUPAC NameN-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
SMILESCOc1cc(C)ccc1CN(C(=O)c1cocn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1
InChIInChI=1S/C28H27FN4O4/c1-19-8-9-22(25(13-19)36-2)16-33(28(35)24-17-37-18-32-24)26(21-6-4-11-30-15-21)27(34)31-12-10-20-5-3-7-23(29)14-20/h3-9,11,13-15,17-18,26H,10,12,16H2,1-2H3,(H,31,34)
InChIKeyGBLRUXFANZEWHE-UHFFFAOYSA-N
XLogP4.27
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide (CID 156906619) is N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide is COc1cc(C)ccc1CN(C(=O)c1cocn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1.
What is the InChIKey of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is GBLRUXFANZEWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4/c1-19-8-9-22(25(13-19)36-2)16-33(28(35)24-17-37-18-32-24)26(21-6-4-11-30-15-21)27(34)31-12-10-20-5-3-7-23(29)14-20/h3-9,11,13-15,17-18,26H,10,12,16H2,1-2H3,(H,31,34).
What are the key properties of N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide?
N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).