2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid

C22H21F6N3O6 — CID 59313189

About 2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid

2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 59313189) has the molecular formula C22H21F6N3O6 and a molecular weight of 537.41 g/mol. Its IUPAC name is 2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid
• PubChem CID: 59313189
• Molecular Formula: C22H21F6N3O6
• Molecular Weight: 537.41 g/mol
• Exact Mass: 537.13
• IUPAC Name: 2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)c1c(O)n(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c(=O)n(C2CCCCC2)c1=O
• InChI: InChI=1S/C22H21F6N3O6/c23-21(24,25)12-7-6-11(14(8-12)22(26,27)28)10-30-18(35)16(17(34)29-9-15(32)33)19(36)31(20(30)37)13-4-2-1-3-5-13/h6-8,13,35H,1-5,9-10H2,(H,29,34)(H,32,33)
• InChIKey: DAHCWZSSNUHDDO-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 130.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.41
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid (CID 59313189) is 2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)n(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c(=O)n(C2CCCCC2)c1=O.

What is the InChIKey of 2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid?

The InChIKey is DAHCWZSSNUHDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N3O6/c23-21(24,25)12-7-6-11(14(8-12)22(26,27)28)10-30-18(35)16(17(34)29-9-15(32)33)19(36)31(20(30)37)13-4-2-1-3-5-13/h6-8,13,35H,1-5,9-10H2,(H,29,34)(H,32,33).

What are the key properties of 2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid?

2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 537.41 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-3-cyclohexyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 59313189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).