1-[1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-3-[(1R)-5-methyl-4-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-inden-1-yl]-2,4-dioxopyrimidine-5-carboxylic acid

C27H24F6N4O5 — CID 163676430

About 1-[1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-3-[(1R)-5-methyl-4-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-inden-1-yl]-2,4-dioxopyrimidine-5-carboxylic acid

1-[1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-3-[(1R)-5-methyl-4-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-inden-1-yl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 163676430) has the molecular formula C27H24F6N4O5 and a molecular weight of 598.50 g/mol. Its IUPAC name is 1-[1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-3-[(1R)-5-methyl-4-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-inden-1-yl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-3-[(1R)-5-methyl-4-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-inden-1-yl]-2,4-dioxopyrimidine-5-carboxylic acid
• PubChem CID: 163676430
• Molecular Formula: C27H24F6N4O5
• Molecular Weight: 598.50 g/mol
• Exact Mass: 598.17
• IUPAC Name: 1-[1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-3-[(1R)-5-methyl-4-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-inden-1-yl]-2,4-dioxopyrimidine-5-carboxylic acid
• SMILES: CC1C=CC2=C(CC[C@H]2n2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)n(CCC(F)(F)F)c(=O)n4C)c2=O)C1C(F)(F)F
• InChI: InChI=1S/C27H24F6N4O5/c1-13-3-5-15-16(21(13)27(31,32)33)6-8-18(15)37-22(38)17(23(39)40)12-36(25(37)42)14-4-7-19-20(11-14)35(24(41)34(19)2)10-9-26(28,29)30/h3-5,7,11-13,18,21H,6,8-10H2,1-2H3,(H,39,40)/t13?,18-,21?/m1/s1
• InChIKey: JHCHXNUPNPELDS-JKPXSAOISA-N
• XLogP: 4.32
• TPSA: 108.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.50
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-3-[(1R)-5-methyl-4-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-inden-1-yl]-2,4-dioxopyrimidine-5-carboxylic acid?

The IUPAC name of 1-[1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-3-[(1R)-5-methyl-4-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-inden-1-yl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 163676430) is 1-[1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-3-[(1R)-5-methyl-4-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-inden-1-yl]-2,4-dioxopyrimidine-5-carboxylic acid.

What is the SMILES notation for 1-[1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-3-[(1R)-5-methyl-4-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-inden-1-yl]-2,4-dioxopyrimidine-5-carboxylic acid?

The canonical SMILES for 1-[1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-3-[(1R)-5-methyl-4-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-inden-1-yl]-2,4-dioxopyrimidine-5-carboxylic acid is CC1C=CC2=C(CC[C@H]2n2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)n(CCC(F)(F)F)c(=O)n4C)c2=O)C1C(F)(F)F.

What is the InChIKey of 1-[1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-3-[(1R)-5-methyl-4-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-inden-1-yl]-2,4-dioxopyrimidine-5-carboxylic acid?

The InChIKey is JHCHXNUPNPELDS-JKPXSAOISA-N. The full InChI is InChI=1S/C27H24F6N4O5/c1-13-3-5-15-16(21(13)27(31,32)33)6-8-18(15)37-22(38)17(23(39)40)12-36(25(37)42)14-4-7-19-20(11-14)35(24(41)34(19)2)10-9-26(28,29)30/h3-5,7,11-13,18,21H,6,8-10H2,1-2H3,(H,39,40)/t13?,18-,21?/m1/s1.

What are the key properties of 1-[1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-3-[(1R)-5-methyl-4-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-inden-1-yl]-2,4-dioxopyrimidine-5-carboxylic acid?

1-[1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-3-[(1R)-5-methyl-4-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-inden-1-yl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 598.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-3-[(1R)-5-methyl-4-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-inden-1-yl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 163676430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).