1-[4-(methoxycarbonylamino)cyclohexyl]-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid

C23H24F3N3O6 — CID 155458246

About 1-[4-(methoxycarbonylamino)cyclohexyl]-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid

1-[4-(methoxycarbonylamino)cyclohexyl]-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 155458246) has the molecular formula C23H24F3N3O6 and a molecular weight of 495.45 g/mol. Its IUPAC name is 1-[4-(methoxycarbonylamino)cyclohexyl]-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-(methoxycarbonylamino)cyclohexyl]-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 155458246
• Molecular Formula: C23H24F3N3O6
• Molecular Weight: 495.45 g/mol
• Exact Mass: 495.16
• IUPAC Name: 1-[4-(methoxycarbonylamino)cyclohexyl]-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
• SMILES: COC(=O)NC1CCC(n2cc(C(=O)O)c(=O)n(C3CCc4c3cccc4C(F)(F)F)c2=O)CC1
• InChI: InChI=1S/C23H24F3N3O6/c1-35-21(33)27-12-5-7-13(8-6-12)28-11-16(20(31)32)19(30)29(22(28)34)18-10-9-14-15(18)3-2-4-17(14)23(24,25)26/h2-4,11-13,18H,5-10H2,1H3,(H,27,33)(H,31,32)
• InChIKey: ROKGYUUEOJLQIH-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 119.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.45
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxycarbonylamino)cyclohexyl]-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?

The IUPAC name of 1-[4-(methoxycarbonylamino)cyclohexyl]-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid (CID 155458246) is 1-[4-(methoxycarbonylamino)cyclohexyl]-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 1-[4-(methoxycarbonylamino)cyclohexyl]-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 1-[4-(methoxycarbonylamino)cyclohexyl]-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid is COC(=O)NC1CCC(n2cc(C(=O)O)c(=O)n(C3CCc4c3cccc4C(F)(F)F)c2=O)CC1.

What is the InChIKey of 1-[4-(methoxycarbonylamino)cyclohexyl]-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?

The InChIKey is ROKGYUUEOJLQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O6/c1-35-21(33)27-12-5-7-13(8-6-12)28-11-16(20(31)32)19(30)29(22(28)34)18-10-9-14-15(18)3-2-4-17(14)23(24,25)26/h2-4,11-13,18H,5-10H2,1H3,(H,27,33)(H,31,32).

What are the key properties of 1-[4-(methoxycarbonylamino)cyclohexyl]-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?

1-[4-(methoxycarbonylamino)cyclohexyl]-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 495.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(methoxycarbonylamino)cyclohexyl]-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 155458246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).