3-ethyl-N-(4-morpholin-4-ylcyclohexyl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C33H36F3N5O4 — CID 58522583

About 3-ethyl-N-(4-morpholin-4-ylcyclohexyl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

3-ethyl-N-(4-morpholin-4-ylcyclohexyl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58522583) has the molecular formula C33H36F3N5O4 and a molecular weight of 623.68 g/mol. Its IUPAC name is 3-ethyl-N-(4-morpholin-4-ylcyclohexyl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 3-ethyl-N-(4-morpholin-4-ylcyclohexyl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 58522583
• Molecular Formula: C33H36F3N5O4
• Molecular Weight: 623.68 g/mol
• Exact Mass: 623.27
• IUPAC Name: 3-ethyl-N-(4-morpholin-4-ylcyclohexyl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: CCc1cc(C(=O)NC2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1
• InChI: InChI=1S/C33H36F3N5O4/c1-2-20-18-22(30(43)38-23-8-10-24(11-9-23)41-14-16-44-17-15-41)6-12-26(20)39-32-37-19-25(33(34,35)36)31(40-32)45-28-5-3-4-21-7-13-27(42)29(21)28/h3-6,12,18-19,23-24H,2,7-11,13-17H2,1H3,(H,38,43)(H,37,39,40)
• InChIKey: UQYSIELSMUWAGR-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.68
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(4-morpholin-4-ylcyclohexyl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of 3-ethyl-N-(4-morpholin-4-ylcyclohexyl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58522583) is 3-ethyl-N-(4-morpholin-4-ylcyclohexyl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for 3-ethyl-N-(4-morpholin-4-ylcyclohexyl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 3-ethyl-N-(4-morpholin-4-ylcyclohexyl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CCc1cc(C(=O)NC2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1.

What is the InChIKey of 3-ethyl-N-(4-morpholin-4-ylcyclohexyl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is UQYSIELSMUWAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O4/c1-2-20-18-22(30(43)38-23-8-10-24(11-9-23)41-14-16-44-17-15-41)6-12-26(20)39-32-37-19-25(33(34,35)36)31(40-32)45-28-5-3-4-21-7-13-27(42)29(21)28/h3-6,12,18-19,23-24H,2,7-11,13-17H2,1H3,(H,38,43)(H,37,39,40).

What are the key properties of 3-ethyl-N-(4-morpholin-4-ylcyclohexyl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

3-ethyl-N-(4-morpholin-4-ylcyclohexyl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 623.68 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-(4-morpholin-4-ylcyclohexyl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58522583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).