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

C28H27F3N4O5 — CID 58522577

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

N-(4-hydroxycyclohexyl)-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58522577) has the molecular formula C28H27F3N4O5 and a molecular weight of 556.54 g/mol. Its IUPAC name is N-(4-hydroxycyclohexyl)-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-(4-hydroxycyclohexyl)-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 58522577
• Molecular Formula: C28H27F3N4O5
• Molecular Weight: 556.54 g/mol
• Exact Mass: 556.19
• IUPAC Name: N-(4-hydroxycyclohexyl)-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: COc1cc(C(=O)NC2CCC(O)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1
• InChI: InChI=1S/C28H27F3N4O5/c1-39-23-13-16(25(38)33-17-7-9-18(36)10-8-17)5-11-20(23)34-27-32-14-19(28(29,30)31)26(35-27)40-22-4-2-3-15-6-12-21(37)24(15)22/h2-5,11,13-14,17-18,36H,6-10,12H2,1H3,(H,33,38)(H,32,34,35)
• InChIKey: NJPWNWJEHGODEU-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 122.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.54
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(4-hydroxycyclohexyl)-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58522577) is N-(4-hydroxycyclohexyl)-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

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

The canonical SMILES for N-(4-hydroxycyclohexyl)-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCC(O)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1.

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

The InChIKey is NJPWNWJEHGODEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O5/c1-39-23-13-16(25(38)33-17-7-9-18(36)10-8-17)5-11-20(23)34-27-32-14-19(28(29,30)31)26(35-27)40-22-4-2-3-15-6-12-21(37)24(15)22/h2-5,11,13-14,17-18,36H,6-10,12H2,1H3,(H,33,38)(H,32,34,35).

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

N-(4-hydroxycyclohexyl)-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 556.54 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxycyclohexyl)-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58522577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).