3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(thiadiazol-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C27H26F3N7O3S — CID 46208509

About 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(thiadiazol-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(thiadiazol-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 46208509) has the molecular formula C27H26F3N7O3S and a molecular weight of 585.61 g/mol. Its IUPAC name is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(thiadiazol-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(thiadiazol-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 46208509
• Molecular Formula: C27H26F3N7O3S
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.18
• IUPAC Name: 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(thiadiazol-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2-c2csnn2)n1
• InChI: InChI=1S/C27H26F3N7O3S/c1-37-11-9-17(10-12-37)32-24(38)16-7-8-20(23(13-16)39-2)33-26-31-14-19(27(28,29)30)25(34-26)40-22-6-4-3-5-18(22)21-15-41-36-35-21/h3-8,13-15,17H,9-12H2,1-2H3,(H,32,38)(H,31,33,34)
• InChIKey: JEHGXRMCMGGVKK-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 114.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(thiadiazol-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(thiadiazol-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 46208509) is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(thiadiazol-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(thiadiazol-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(thiadiazol-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2-c2csnn2)n1.

What is the InChIKey of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(thiadiazol-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is JEHGXRMCMGGVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O3S/c1-37-11-9-17(10-12-37)32-24(38)16-7-8-20(23(13-16)39-2)33-26-31-14-19(27(28,29)30)25(34-26)40-22-6-4-3-5-18(22)21-15-41-36-35-21/h3-8,13-15,17H,9-12H2,1-2H3,(H,32,38)(H,31,33,34).

What are the key properties of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(thiadiazol-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(thiadiazol-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 585.61 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(thiadiazol-4-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 46208509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).