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

C26H32FN3O2 — CID 42834971

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

2-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 42834971) has the molecular formula C26H32FN3O2 and a molecular weight of 437.56 g/mol. Its IUPAC name is 2-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 42834971
• Molecular Formula: C26H32FN3O2
• Molecular Weight: 437.56 g/mol
• Exact Mass: 437.25
• IUPAC Name: 2-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
• SMILES: CC(C)N(Cc1ccc(C(C)(C)C)cc1)Cc1nc(C(=O)NCc2ccc(F)cc2)co1
• InChI: InChI=1S/C26H32FN3O2/c1-18(2)30(15-20-6-10-21(11-7-20)26(3,4)5)16-24-29-23(17-32-24)25(31)28-14-19-8-12-22(27)13-9-19/h6-13,17-18H,14-16H2,1-5H3,(H,28,31)
• InChIKey: RTQCHQJJOCBHMH-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 58.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.56
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide (CID 42834971) is 2-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide is CC(C)N(Cc1ccc(C(C)(C)C)cc1)Cc1nc(C(=O)NCc2ccc(F)cc2)co1.

What is the InChIKey of 2-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide?

The InChIKey is RTQCHQJJOCBHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O2/c1-18(2)30(15-20-6-10-21(11-7-20)26(3,4)5)16-24-29-23(17-32-24)25(31)28-14-19-8-12-22(27)13-9-19/h6-13,17-18H,14-16H2,1-5H3,(H,28,31).

What are the key properties of 2-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide?

2-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 437.56 g/mol, XLogP of 5.45, 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-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42834971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).