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

C22H21F6N3O6 — CID 140934862

IUPAC2-[[1-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexyl]-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)n(C2CCCC(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)C2)c(=O)[nH]c1=O
InChIInChI=1S/C22H21F6N3O6/c23-21(24,25)12-5-4-11(14(8-12)22(26,27)28)6-10-2-1-3-13(7-10)31-19(36)16(18(35)30-20(31)37)17(34)29-9-15(32)33/h4-5,8,10,13,36H,1-3,6-7,9H2,(H,29,34)(H,32,33)(H,30,35,37)
InChIKeyFFEMXIKPHRCFMY-UHFFFAOYSA-N
MW537.41 g/mol
LogP3.07
Rot. Bonds6

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

2-[[1-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexyl]-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 140934862) has the molecular formula C22H21F6N3O6 and a molecular weight of 537.41 g/mol. Its IUPAC name is 2-[[1-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexyl]-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexyl]-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid
PubChem CID140934862
Molecular FormulaC22H21F6N3O6
Molecular Weight537.41 g/mol
Exact Mass537.13
IUPAC Name2-[[1-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexyl]-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)n(C2CCCC(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)C2)c(=O)[nH]c1=O
InChIInChI=1S/C22H21F6N3O6/c23-21(24,25)12-5-4-11(14(8-12)22(26,27)28)6-10-2-1-3-13(7-10)31-19(36)16(18(35)30-20(31)37)17(34)29-9-15(32)33/h4-5,8,10,13,36H,1-3,6-7,9H2,(H,29,34)(H,32,33)(H,30,35,37)
InChIKeyFFEMXIKPHRCFMY-UHFFFAOYSA-N
XLogP3.07
TPSA141.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.41
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[1-cyclopentyl-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
CID 67086273
2-[[4-hydroxy-8-methoxy-2-oxo-6-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]acetic acid
CID 90258096
2-[[10-hydroxy-7-isocyano-12-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 140806579
2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 121246794
(3R)-N-[2-[2-hydroxy-4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
CID 145433409
2-[[1-cyclohexyl-5-(cyclopropylmethylcarbamoyl)-2,4-dihydroxy-6-oxopyridine-3-carbonyl]amino]acetic acid
CID 58238080
2-[(1-cyclohexyl-4-hydroxy-2,6-dioxo-3-piperidin-4-ylpyrimidine-5-carbonyl)amino]acetic acid
CID 59313208
2-[[5-(cyclohexylcarbamoyl)-2,4-dihydroxy-6-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]acetic acid
CID 58238111
2-[[7-cyano-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 121246804
2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 121246869
2-[[5-(cyclobutylmethyl)-7-oxo-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetic acid;hydrochloride
CID 67049534
2-[[10-hydroxy-7-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 121246815

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexyl]-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexyl]-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid (CID 140934862) is 2-[[1-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexyl]-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexyl]-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexyl]-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)n(C2CCCC(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)C2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[1-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexyl]-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is FFEMXIKPHRCFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N3O6/c23-21(24,25)12-5-4-11(14(8-12)22(26,27)28)6-10-2-1-3-13(7-10)31-19(36)16(18(35)30-20(31)37)17(34)29-9-15(32)33/h4-5,8,10,13,36H,1-3,6-7,9H2,(H,29,34)(H,32,33)(H,30,35,37).
What are the key properties of 2-[[1-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexyl]-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid?
2-[[1-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexyl]-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 537.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-[[2,4-bis(trifluoromethyl)phenyl]methyl]cyclohexyl]-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 140934862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).