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

C30H31FN4O3 — CID 156906783

IUPACN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cnoc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1
InChIInChI=1S/C30H31FN4O3/c1-20-18-34-38-27(20)29(37)35(25-12-10-23(11-13-25)30(2,3)4)26(22-8-6-15-32-19-22)28(36)33-16-14-21-7-5-9-24(31)17-21/h5-13,15,17-19,26H,14,16H2,1-4H3,(H,33,36)
InChIKeyQADFZBUCVMRVEQ-UHFFFAOYSA-N
MW514.60 g/mol
LogP5.56
Rot. Bonds8

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

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,2-oxazole-5-carboxamide (PubChem CID 156906783) has the molecular formula C30H31FN4O3 and a molecular weight of 514.60 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,2-oxazole-5-carboxamide
PubChem CID156906783
Molecular FormulaC30H31FN4O3
Molecular Weight514.60 g/mol
Exact Mass514.24
IUPAC NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cnoc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1
InChIInChI=1S/C30H31FN4O3/c1-20-18-34-38-27(20)29(37)35(25-12-10-23(11-13-25)30(2,3)4)26(22-8-6-15-32-19-22)28(36)33-16-14-21-7-5-9-24(31)17-21/h5-13,15,17-19,26H,14,16H2,1-4H3,(H,33,36)
InChIKeyQADFZBUCVMRVEQ-UHFFFAOYSA-N
XLogP5.56
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-cyclohexylphenyl)-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-1,2-oxazole-5-carboxamide
CID 167098737
ALP-POS-95f71980-4
CID 156906387
ALP-POS-95f71980-21
CID 156906396
ALP-POS-95f71980-25
CID 156906400
ALP-POS-305f6ec3-49
CID 156906786
Piperazine, 1-[2-(4-fluoro-1H-indol-3-yl)-1,2-dioxoethyl]-4-(5-isoxazolylcarbonyl)-
CID 506358
5-Isoxazoyl-Cha-Ile-4-aminophenyl-(4-[aminomethyl]piperidin-1-yl)ethan-2-one
CID 49788380
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)-1,2-oxazole-5-carboxamide
CID 163391802
N-methyl-N-[3-[2-methyl-5-phenyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]propyl]-1,2-oxazole-5-carboxamide
CID 89946572
N-(2-(4-(isoxazol-5-ylmethyl)piperazin-1-yl)-5-(trifluoro-methyl)phenyl)picolinamide
CID 129032624
US11306078, Example 1.154a
CID 138676437
US11306078, Example 1.174
CID 141678018

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-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,2-oxazole-5-carboxamide (CID 156906783) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,2-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-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,2-oxazole-5-carboxamide is Cc1cnoc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is QADFZBUCVMRVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O3/c1-20-18-34-38-27(20)29(37)35(25-12-10-23(11-13-25)30(2,3)4)26(22-8-6-15-32-19-22)28(36)33-16-14-21-7-5-9-24(31)17-21/h5-13,15,17-19,26H,14,16H2,1-4H3,(H,33,36).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,2-oxazole-5-carboxamide?
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 514.60 g/mol, XLogP of 5.56, 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-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 156906783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).