N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)benzamide

C32H33F3N6O2 — CID 58396345

About N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)benzamide

N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)benzamide (PubChem CID 58396345) has the molecular formula C32H33F3N6O2 and a molecular weight of 590.65 g/mol. Its IUPAC name is N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)benzamide
• PubChem CID: 58396345
• Molecular Formula: C32H33F3N6O2
• Molecular Weight: 590.65 g/mol
• Exact Mass: 590.26
• IUPAC Name: N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)benzamide
• SMILES: CCc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccc(NC4CCN(C)CC4)c(C(F)(F)F)c3)cc2C)n1
• InChI: InChI=1S/C32H33F3N6O2/c1-4-29-36-15-11-26(40-29)24-6-5-14-37-31(24)43-28-10-8-23(18-20(28)2)39-30(42)21-7-9-27(25(19-21)32(33,34)35)38-22-12-16-41(3)17-13-22/h5-11,14-15,18-19,22,38H,4,12-13,16-17H2,1-3H3,(H,39,42)
• InChIKey: HTQOQGXMBZUACU-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)benzamide (CID 58396345) is N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)benzamide is CCc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccc(NC4CCN(C)CC4)c(C(F)(F)F)c3)cc2C)n1.

What is the InChIKey of N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)benzamide?

The InChIKey is HTQOQGXMBZUACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O2/c1-4-29-36-15-11-26(40-29)24-6-5-14-37-31(24)43-28-10-8-23(18-20(28)2)39-30(42)21-7-9-27(25(19-21)32(33,34)35)38-22-12-16-41(3)17-13-22/h5-11,14-15,18-19,22,38H,4,12-13,16-17H2,1-3H3,(H,39,42).

What are the key properties of N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)benzamide?

N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)benzamide has a molecular weight of 590.65 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58396345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).