N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid

C28H29F6N5O6 — CID 46902909

About N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46902909) has the molecular formula C28H29F6N5O6 and a molecular weight of 645.56 g/mol. Its IUPAC name is N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 46902909
• Molecular Formula: C28H29F6N5O6
• Molecular Weight: 645.56 g/mol
• Exact Mass: 645.20
• IUPAC Name: N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4ccno4)cc(OC)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H28F3N5O4.C2HF3O2/c1-3-33-8-10-34(11-9-33)16-17-4-5-19(15-22(17)26(27,28)29)31-24(35)18-12-20(14-21(13-18)37-2)32-25(36)23-6-7-30-38-23;3-2(4,5)1(6)7/h4-7,12-15H,3,8-11,16H2,1-2H3,(H,31,35)(H,32,36);(H,6,7)
• InChIKey: QUVGRTWGWCOMHX-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 137.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.56
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 46902909) is N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid is CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4ccno4)cc(OC)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is QUVGRTWGWCOMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4.C2HF3O2/c1-3-33-8-10-34(11-9-33)16-17-4-5-19(15-22(17)26(27,28)29)31-24(35)18-12-20(14-21(13-18)37-2)32-25(36)23-6-7-30-38-23;3-2(4,5)1(6)7/h4-7,12-15H,3,8-11,16H2,1-2H3,(H,31,35)(H,32,36);(H,6,7).

What are the key properties of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 645.56 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46902909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).