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

C26H30FN3O2 — CID 42834555

IUPAC2-[[(4-tert-butylphenyl)methyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)(C)c1ccc(CN(Cc2nc(C(=O)NCc3ccc(F)cc3)co2)C2CC2)cc1
InChIInChI=1S/C26H30FN3O2/c1-26(2,3)20-8-4-19(5-9-20)15-30(22-12-13-22)16-24-29-23(17-32-24)25(31)28-14-18-6-10-21(27)11-7-18/h4-11,17,22H,12-16H2,1-3H3,(H,28,31)
InChIKeyGGVKLJGMAHBLBF-UHFFFAOYSA-N
MW435.54 g/mol
LogP5.21
Rot. Bonds8

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

2-[[(4-tert-butylphenyl)methyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 42834555) has the molecular formula C26H30FN3O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is 2-[[(4-tert-butylphenyl)methyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-tert-butylphenyl)methyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID42834555
Molecular FormulaC26H30FN3O2
Molecular Weight435.54 g/mol
Exact Mass435.23
IUPAC Name2-[[(4-tert-butylphenyl)methyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)(C)c1ccc(CN(Cc2nc(C(=O)NCc3ccc(F)cc3)co2)C2CC2)cc1
InChIInChI=1S/C26H30FN3O2/c1-26(2,3)20-8-4-19(5-9-20)15-30(22-12-13-22)16-24-29-23(17-32-24)25(31)28-14-18-6-10-21(27)11-7-18/h4-11,17,22H,12-16H2,1-3H3,(H,28,31)
InChIKeyGGVKLJGMAHBLBF-UHFFFAOYSA-N
XLogP5.21
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42834971
N-benzyl-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42834503
2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 42834517
N-[(2S)-butan-2-yl]-2-[[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93158009
[2-[[(4-tert-butylphenyl)methyl-cyclopropylamino]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 42834561
N-[(4-fluorophenyl)methyl]-2-(methylaminomethyl)-1,3-oxazole-4-carboxamide
CID 3813359
2-[[cyclopropyl-[(4-ethoxyphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42834535
2-[[(4-fluorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46000234
2-[[cyclopropylmethyl-[(2-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42834726
2-(2-aminoethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 3424319
2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42832158
2-[[(4-chlorophenyl)methyl-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42798819

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-tert-butylphenyl)methyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(4-tert-butylphenyl)methyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide (CID 42834555) is 2-[[(4-tert-butylphenyl)methyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-tert-butylphenyl)methyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(4-tert-butylphenyl)methyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide is CC(C)(C)c1ccc(CN(Cc2nc(C(=O)NCc3ccc(F)cc3)co2)C2CC2)cc1.
What is the InChIKey of 2-[[(4-tert-butylphenyl)methyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is GGVKLJGMAHBLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O2/c1-26(2,3)20-8-4-19(5-9-20)15-30(22-12-13-22)16-24-29-23(17-32-24)25(31)28-14-18-6-10-21(27)11-7-18/h4-11,17,22H,12-16H2,1-3H3,(H,28,31).
What are the key properties of 2-[[(4-tert-butylphenyl)methyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
2-[[(4-tert-butylphenyl)methyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 435.54 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-tert-butylphenyl)methyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42834555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).