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

C33H36F2N4O3 — CID 156906745

IUPACN-(4-tert-butylphenyl)-2-(1-fluoro-2-methylpropan-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-5-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2cnc(C(C)(C)CF)o2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
InChIInChI=1S/C33H36F2N4O3/c1-32(2,3)24-11-13-26(14-12-24)39(30(41)27-20-38-31(42-27)33(4,5)21-34)28(23-9-7-16-36-19-23)29(40)37-17-15-22-8-6-10-25(35)18-22/h6-14,16,18-20,28H,15,17,21H2,1-5H3,(H,37,40)
InChIKeyWVXRDYLMUPEAAI-UHFFFAOYSA-N
MW574.67 g/mol
LogP6.50
Rot. Bonds10

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

N-(4-tert-butylphenyl)-2-(1-fluoro-2-methylpropan-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-5-carboxamide (PubChem CID 156906745) has the molecular formula C33H36F2N4O3 and a molecular weight of 574.67 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-(1-fluoro-2-methylpropan-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-(1-fluoro-2-methylpropan-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-5-carboxamide
PubChem CID156906745
Molecular FormulaC33H36F2N4O3
Molecular Weight574.67 g/mol
Exact Mass574.28
IUPAC NameN-(4-tert-butylphenyl)-2-(1-fluoro-2-methylpropan-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-5-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2cnc(C(C)(C)CF)o2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
InChIInChI=1S/C33H36F2N4O3/c1-32(2,3)24-11-13-26(14-12-24)39(30(41)27-20-38-31(42-27)33(4,5)21-34)28(23-9-7-16-36-19-23)29(40)37-17-15-22-8-6-10-25(35)18-22/h6-14,16,18-20,28H,15,17,21H2,1-5H3,(H,37,40)
InChIKeyWVXRDYLMUPEAAI-UHFFFAOYSA-N
XLogP6.50
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-(1-fluoro-2-methylpropan-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-(1-fluoro-2-methylpropan-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-5-carboxamide (CID 156906745) is N-(4-tert-butylphenyl)-2-(1-fluoro-2-methylpropan-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-(1-fluoro-2-methylpropan-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-(1-fluoro-2-methylpropan-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-5-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2cnc(C(C)(C)CF)o2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-(1-fluoro-2-methylpropan-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-5-carboxamide?
The InChIKey is WVXRDYLMUPEAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N4O3/c1-32(2,3)24-11-13-26(14-12-24)39(30(41)27-20-38-31(42-27)33(4,5)21-34)28(23-9-7-16-36-19-23)29(40)37-17-15-22-8-6-10-25(35)18-22/h6-14,16,18-20,28H,15,17,21H2,1-5H3,(H,37,40).
What are the key properties of N-(4-tert-butylphenyl)-2-(1-fluoro-2-methylpropan-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-5-carboxamide?
N-(4-tert-butylphenyl)-2-(1-fluoro-2-methylpropan-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-5-carboxamide has a molecular weight of 574.67 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-(1-fluoro-2-methylpropan-2-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 156906745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).