3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-(cyclopropylmethyl)-4-ethyl-1-methyl-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylate

C27H23ClF3N4O5- — CID 151849559

About 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-(cyclopropylmethyl)-4-ethyl-1-methyl-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylate

3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-(cyclopropylmethyl)-4-ethyl-1-methyl-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylate (PubChem CID 151849559) has the molecular formula C27H23ClF3N4O5- and a molecular weight of 575.95 g/mol. Its IUPAC name is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-(cyclopropylmethyl)-4-ethyl-1-methyl-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-(cyclopropylmethyl)-4-ethyl-1-methyl-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylate
• PubChem CID: 151849559
• Molecular Formula: C27H23ClF3N4O5-
• Molecular Weight: 575.95 g/mol
• Exact Mass: 575.13
• IUPAC Name: 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-(cyclopropylmethyl)-4-ethyl-1-methyl-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylate
• SMILES: CCc1c(-n2cc(C(=O)[O-])c(=O)n(Cc3cccc(C(F)(F)F)c3Cl)c2=O)ccc2c1n(CC1CC1)c(=O)n2C
• InChI: InChI=1S/C27H24ClF3N4O5/c1-3-16-19(9-10-20-22(16)34(11-14-7-8-14)25(39)32(20)2)33-13-17(24(37)38)23(36)35(26(33)40)12-15-5-4-6-18(21(15)28)27(29,30)31/h4-6,9-10,13-14H,3,7-8,11-12H2,1-2H3,(H,37,38)/p-1
• InChIKey: SIJOWPUJHOKCBG-UHFFFAOYSA-M
• XLogP: 2.71
• TPSA: 111.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.95
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-(cyclopropylmethyl)-4-ethyl-1-methyl-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylate?

The IUPAC name of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-(cyclopropylmethyl)-4-ethyl-1-methyl-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylate (CID 151849559) is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-(cyclopropylmethyl)-4-ethyl-1-methyl-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylate.

What is the SMILES notation for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-(cyclopropylmethyl)-4-ethyl-1-methyl-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylate?

The canonical SMILES for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-(cyclopropylmethyl)-4-ethyl-1-methyl-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylate is CCc1c(-n2cc(C(=O)[O-])c(=O)n(Cc3cccc(C(F)(F)F)c3Cl)c2=O)ccc2c1n(CC1CC1)c(=O)n2C.

What is the InChIKey of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-(cyclopropylmethyl)-4-ethyl-1-methyl-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylate?

The InChIKey is SIJOWPUJHOKCBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24ClF3N4O5/c1-3-16-19(9-10-20-22(16)34(11-14-7-8-14)25(39)32(20)2)33-13-17(24(37)38)23(36)35(26(33)40)12-15-5-4-6-18(21(15)28)27(29,30)31/h4-6,9-10,13-14H,3,7-8,11-12H2,1-2H3,(H,37,38)/p-1.

What are the key properties of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-(cyclopropylmethyl)-4-ethyl-1-methyl-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylate?

3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-(cyclopropylmethyl)-4-ethyl-1-methyl-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylate has a molecular weight of 575.95 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-(cyclopropylmethyl)-4-ethyl-1-methyl-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylate is sourced from PubChem (CID 151849559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).