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

C30H28F4N4O3 — CID 156906759

IUPACN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2ocnc2C(F)(F)F)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
InChIInChI=1S/C30H28F4N4O3/c1-29(2,3)21-9-11-23(12-10-21)38(28(40)25-26(30(32,33)34)37-18-41-25)24(20-7-5-14-35-17-20)27(39)36-15-13-19-6-4-8-22(31)16-19/h4-12,14,16-18,24H,13,15H2,1-3H3,(H,36,39)
InChIKeySUGFNZYQDCTHQU-UHFFFAOYSA-N
MW568.57 g/mol
LogP6.27
Rot. Bonds8

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

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 156906759) has the molecular formula C30H28F4N4O3 and a molecular weight of 568.57 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID156906759
Molecular FormulaC30H28F4N4O3
Molecular Weight568.57 g/mol
Exact Mass568.21
IUPAC NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2ocnc2C(F)(F)F)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
InChIInChI=1S/C30H28F4N4O3/c1-29(2,3)21-9-11-23(12-10-21)38(28(40)25-26(30(32,33)34)37-18-41-25)24(20-7-5-14-35-17-20)27(39)36-15-13-19-6-4-8-22(31)16-19/h4-12,14,16-18,24H,13,15H2,1-3H3,(H,36,39)
InChIKeySUGFNZYQDCTHQU-UHFFFAOYSA-N
XLogP6.27
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.57
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ALP-POS-d0876c20-1
CID 156906461
ALP-POS-02c6a514-50
CID 156906926
N-[2-(tert-butylamino)-2-oxo-1-(3-pyridinyl)ethyl]-N-(4-tert-butylphenyl)-5-oxazolecarboxamide
CID 45489447
ALP-POS-42f3de95-3
CID 156906384
ALP-POS-d0876c20-5
CID 156906465
ALP-POS-d0876c20-21
CID 156906473
ALP-POS-88a7a97e-39
CID 156906533
ALP-POS-305f6ec3-49
CID 156906786
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)-1,3-oxazole-5-carboxamide
CID 167098745
ALP-POS-95f71980-27
CID 156906402
ALP-POS-95f71980-34
CID 156906405
ALP-POS-ced8ea4d-13
CID 156906591

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]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 156906759) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2ocnc2C(F)(F)F)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]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is SUGFNZYQDCTHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N4O3/c1-29(2,3)21-9-11-23(12-10-21)38(28(40)25-26(30(32,33)34)37-18-41-25)24(20-7-5-14-35-17-20)27(39)36-15-13-19-6-4-8-22(31)16-19/h4-12,14,16-18,24H,13,15H2,1-3H3,(H,36,39).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 568.57 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 156906759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).