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

C21H21F4N3O6 — CID 59313197

IUPAC2-[[1-cyclohexyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)n(Cc2ccc(F)cc2C(F)(F)F)c(=O)n(C2CCCCC2)c1=O
InChIInChI=1S/C21H21F4N3O6/c22-12-7-6-11(14(8-12)21(23,24)25)10-27-18(32)16(17(31)26-9-15(29)30)19(33)28(20(27)34)13-4-2-1-3-5-13/h6-8,13,32H,1-5,9-10H2,(H,26,31)(H,29,30)
InChIKeyBGVDDJVBOKNMLE-UHFFFAOYSA-N
MW487.41 g/mol
LogP2.24
Rot. Bonds6

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

2-[[1-cyclohexyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 59313197) has the molecular formula C21H21F4N3O6 and a molecular weight of 487.41 g/mol. Its IUPAC name is 2-[[1-cyclohexyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-cyclohexyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
PubChem CID59313197
Molecular FormulaC21H21F4N3O6
Molecular Weight487.41 g/mol
Exact Mass487.14
IUPAC Name2-[[1-cyclohexyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)n(Cc2ccc(F)cc2C(F)(F)F)c(=O)n(C2CCCCC2)c1=O
InChIInChI=1S/C21H21F4N3O6/c22-12-7-6-11(14(8-12)21(23,24)25)10-27-18(32)16(17(31)26-9-15(29)30)19(33)28(20(27)34)13-4-2-1-3-5-13/h6-8,13,32H,1-5,9-10H2,(H,26,31)(H,29,30)
InChIKeyBGVDDJVBOKNMLE-UHFFFAOYSA-N
XLogP2.24
TPSA130.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclohexyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-cyclohexyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid (CID 59313197) is 2-[[1-cyclohexyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-cyclohexyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-cyclohexyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)n(Cc2ccc(F)cc2C(F)(F)F)c(=O)n(C2CCCCC2)c1=O.
What is the InChIKey of 2-[[1-cyclohexyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is BGVDDJVBOKNMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O6/c22-12-7-6-11(14(8-12)21(23,24)25)10-27-18(32)16(17(31)26-9-15(29)30)19(33)28(20(27)34)13-4-2-1-3-5-13/h6-8,13,32H,1-5,9-10H2,(H,26,31)(H,29,30).
What are the key properties of 2-[[1-cyclohexyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
2-[[1-cyclohexyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 487.41 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclohexyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 59313197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).