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

C27H30F3N5O4 — CID 24816520

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

N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 24816520) has the molecular formula C27H30F3N5O4 and a molecular weight of 545.56 g/mol. Its IUPAC name is N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 24816520
• Molecular Formula: C27H30F3N5O4
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.22
• IUPAC Name: N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cc(C)on4)cc(OC)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C27H30F3N5O4/c1-4-34-7-9-35(10-8-34)16-18-5-6-20(15-23(18)27(28,29)30)31-25(36)19-12-21(14-22(13-19)38-3)32-26(37)24-11-17(2)39-33-24/h5-6,11-15H,4,7-10,16H2,1-3H3,(H,31,36)(H,32,37)
• InChIKey: UYJHRXUGBGHVKL-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 99.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 24816520) is N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide.

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

The canonical SMILES for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cc(C)on4)cc(OC)c3)cc2C(F)(F)F)CC1.

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

The InChIKey is UYJHRXUGBGHVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O4/c1-4-34-7-9-35(10-8-34)16-18-5-6-20(15-23(18)27(28,29)30)31-25(36)19-12-21(14-22(13-19)38-3)32-26(37)24-11-17(2)39-33-24/h5-6,11-15H,4,7-10,16H2,1-3H3,(H,31,36)(H,32,37).

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

N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 545.56 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 24816520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).