4-[[4-[3-[(dimethylamino)methyl]-2-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide

C33H40F4N6O4 — CID 134301491

About 4-[[4-[3-[(dimethylamino)methyl]-2-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide

4-[[4-[3-[(dimethylamino)methyl]-2-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide (PubChem CID 134301491) has the molecular formula C33H40F4N6O4 and a molecular weight of 660.71 g/mol. Its IUPAC name is 4-[[4-[3-[(dimethylamino)methyl]-2-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[3-[(dimethylamino)methyl]-2-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
• PubChem CID: 134301491
• Molecular Formula: C33H40F4N6O4
• Molecular Weight: 660.71 g/mol
• Exact Mass: 660.30
• IUPAC Name: 4-[[4-[3-[(dimethylamino)methyl]-2-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C3CCOCC3)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc(CN(C)C)c2C)n1
• InChI: InChI=1S/C33H40F4N6O4/c1-20-21(19-42(2)3)6-5-7-28(20)47-31-25(33(35,36)37)18-38-32(41-31)40-27-17-26(34)24(16-29(27)45-4)30(44)39-22-8-12-43(13-9-22)23-10-14-46-15-11-23/h5-7,16-18,22-23H,8-15,19H2,1-4H3,(H,39,44)(H,38,40,41)
• InChIKey: JLXMTJAJGVNARG-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 101.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.71
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[(dimethylamino)methyl]-2-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?

The IUPAC name of 4-[[4-[3-[(dimethylamino)methyl]-2-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide (CID 134301491) is 4-[[4-[3-[(dimethylamino)methyl]-2-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide.

What is the SMILES notation for 4-[[4-[3-[(dimethylamino)methyl]-2-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?

The canonical SMILES for 4-[[4-[3-[(dimethylamino)methyl]-2-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide is COc1cc(C(=O)NC2CCN(C3CCOCC3)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc(CN(C)C)c2C)n1.

What is the InChIKey of 4-[[4-[3-[(dimethylamino)methyl]-2-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?

The InChIKey is JLXMTJAJGVNARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F4N6O4/c1-20-21(19-42(2)3)6-5-7-28(20)47-31-25(33(35,36)37)18-38-32(41-31)40-27-17-26(34)24(16-29(27)45-4)30(44)39-22-8-12-43(13-9-22)23-10-14-46-15-11-23/h5-7,16-18,22-23H,8-15,19H2,1-4H3,(H,39,44)(H,38,40,41).

What are the key properties of 4-[[4-[3-[(dimethylamino)methyl]-2-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?

4-[[4-[3-[(dimethylamino)methyl]-2-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide has a molecular weight of 660.71 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[(dimethylamino)methyl]-2-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 134301491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).