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

C21H22F3N3O6 — CID 59313207

IUPAC2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)n(Cc2ccc(C(F)(F)F)cc2)c(=O)n(C2CCCCC2)c1=O
InChIInChI=1S/C21H22F3N3O6/c22-21(23,24)13-8-6-12(7-9-13)11-26-18(31)16(17(30)25-10-15(28)29)19(32)27(20(26)33)14-4-2-1-3-5-14/h6-9,14,31H,1-5,10-11H2,(H,25,30)(H,28,29)
InChIKeyHIPMHKDYOVKGDE-UHFFFAOYSA-N
MW469.42 g/mol
LogP2.10
Rot. Bonds6

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

2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 59313207) has the molecular formula C21H22F3N3O6 and a molecular weight of 469.42 g/mol. Its IUPAC name is 2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid
PubChem CID59313207
Molecular FormulaC21H22F3N3O6
Molecular Weight469.42 g/mol
Exact Mass469.15
IUPAC Name2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)n(Cc2ccc(C(F)(F)F)cc2)c(=O)n(C2CCCCC2)c1=O
InChIInChI=1S/C21H22F3N3O6/c22-21(23,24)13-8-6-12(7-9-13)11-26-18(31)16(17(30)25-10-15(28)29)19(32)27(20(26)33)14-4-2-1-3-5-14/h6-9,14,31H,1-5,10-11H2,(H,25,30)(H,28,29)
InChIKeyHIPMHKDYOVKGDE-UHFFFAOYSA-N
XLogP2.10
TPSA130.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid (CID 59313207) is 2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)n(Cc2ccc(C(F)(F)F)cc2)c(=O)n(C2CCCCC2)c1=O.
What is the InChIKey of 2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is HIPMHKDYOVKGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O6/c22-21(23,24)13-8-6-12(7-9-13)11-26-18(31)16(17(30)25-10-15(28)29)19(32)27(20(26)33)14-4-2-1-3-5-14/h6-9,14,31H,1-5,10-11H2,(H,25,30)(H,28,29).
What are the key properties of 2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid?
2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 469.42 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclohexyl-4-hydroxy-2,6-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 59313207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).