N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-2-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide

C30H31FN4O4 — CID 156906467

IUPACN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-2-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide
SMILESCn1cccc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C30H31FN4O4/c1-30(2,3)21-10-12-23(13-11-21)35(29(38)25-18-39-19-33-25)26(24-9-6-16-34(4)28(24)37)27(36)32-15-14-20-7-5-8-22(31)17-20/h5-13,16-19,26H,14-15H2,1-4H3,(H,32,36)
InChIKeyBFBXAOSMHKNPTA-UHFFFAOYSA-N
MW530.60 g/mol
LogP4.56
Rot. Bonds8

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

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-2-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide (PubChem CID 156906467) has the molecular formula C30H31FN4O4 and a molecular weight of 530.60 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-2-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-2-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide
PubChem CID156906467
Molecular FormulaC30H31FN4O4
Molecular Weight530.60 g/mol
Exact Mass530.23
IUPAC NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-2-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide
SMILESCn1cccc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C30H31FN4O4/c1-30(2,3)21-10-12-23(13-11-21)35(29(38)25-18-39-19-33-25)26(24-9-6-16-34(4)28(24)37)27(36)32-15-14-20-7-5-8-22(31)17-20/h5-13,16-19,26H,14-15H2,1-4H3,(H,32,36)
InChIKeyBFBXAOSMHKNPTA-UHFFFAOYSA-N
XLogP4.56
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.56
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]-1-(1-methyl-2-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-2-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide (CID 156906467) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-2-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-2-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-2-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide is Cn1cccc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)c1=O.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-2-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is BFBXAOSMHKNPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O4/c1-30(2,3)21-10-12-23(13-11-21)35(29(38)25-18-39-19-33-25)26(24-9-6-16-34(4)28(24)37)27(36)32-15-14-20-7-5-8-22(31)17-20/h5-13,16-19,26H,14-15H2,1-4H3,(H,32,36).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-2-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide?
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(1-methyl-2-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 530.60 g/mol, XLogP of 4.56, 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]-1-(1-methyl-2-oxo-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).