N-[5-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide

C27H30F3N5O3 — CID 168899536

About N-[5-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[5-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 168899536) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is N-[5-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 168899536
• Molecular Formula: C27H30F3N5O3
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.23
• IUPAC Name: N-[5-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: CCN1CCN(Cc2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cc(C)on4)c3)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C27H30F3N5O3/c1-4-34-7-9-35(10-8-34)16-19-12-20(14-21(13-19)27(28,29)30)25(36)31-22-6-5-17(2)23(15-22)32-26(37)24-11-18(3)38-33-24/h5-6,11-15H,4,7-10,16H2,1-3H3,(H,31,36)(H,32,37)
• InChIKey: HAEDITYQCPBMOC-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 90.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[5-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 168899536) is N-[5-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[5-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[5-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide is CCN1CCN(Cc2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cc(C)on4)c3)cc(C(F)(F)F)c2)CC1.

What is the InChIKey of N-[5-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is HAEDITYQCPBMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-4-34-7-9-35(10-8-34)16-19-12-20(14-21(13-19)27(28,29)30)25(36)31-22-6-5-17(2)23(15-22)32-26(37)24-11-18(3)38-33-24/h5-6,11-15H,4,7-10,16H2,1-3H3,(H,31,36)(H,32,37).

What are the key properties of N-[5-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[5-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 168899536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).