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

C30H31FN4O3 — CID 156906461

IUPACN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H31FN4O3/c1-20-12-14-32-17-25(20)27(28(36)33-15-13-21-6-5-7-23(31)16-21)35(29(37)26-18-38-19-34-26)24-10-8-22(9-11-24)30(2,3)4/h5-12,14,16-19,27H,13,15H2,1-4H3,(H,33,36)
InChIKeyBUYQKSMLRBDWSQ-UHFFFAOYSA-N
MW514.60 g/mol
LogP5.56
Rot. Bonds8

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

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide (PubChem CID 156906461) 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]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide
PubChem CID156906461
Molecular FormulaC30H31FN4O3
Molecular Weight514.60 g/mol
Exact Mass514.24
IUPAC NameN-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H31FN4O3/c1-20-12-14-32-17-25(20)27(28(36)33-15-13-21-6-5-7-23(31)16-21)35(29(37)26-18-38-19-34-26)24-10-8-22(9-11-24)30(2,3)4/h5-12,14,16-19,27H,13,15H2,1-4H3,(H,33,36)
InChIKeyBUYQKSMLRBDWSQ-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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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide (CID 156906461) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-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-(4-methyl-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide is Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is BUYQKSMLRBDWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O3/c1-20-12-14-32-17-25(20)27(28(36)33-15-13-21-6-5-7-23(31)16-21)35(29(37)26-18-38-19-34-26)24-10-8-22(9-11-24)30(2,3)4/h5-12,14,16-19,27H,13,15H2,1-4H3,(H,33,36).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide?
N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-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]-1-(4-methyl-3-pyridinyl)-2-oxoethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).