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

C21H22F3N3O5 — CID 135929005

IUPAC2-[[2-cyclohexyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)nc(C2CCCCC2)n(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C21H22F3N3O5/c22-21(23,24)14-8-6-12(7-9-14)11-27-17(13-4-2-1-3-5-13)26-19(31)16(20(27)32)18(30)25-10-15(28)29/h6-9,13,31H,1-5,10-11H2,(H,25,30)(H,28,29)
InChIKeyHIPRKCMJWKXHKH-UHFFFAOYSA-N
MW453.42 g/mol
LogP2.88
Rot. Bonds6

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

2-[[2-cyclohexyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 135929005) has the molecular formula C21H22F3N3O5 and a molecular weight of 453.42 g/mol. Its IUPAC name is 2-[[2-cyclohexyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-cyclohexyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid
PubChem CID135929005
Molecular FormulaC21H22F3N3O5
Molecular Weight453.42 g/mol
Exact Mass453.15
IUPAC Name2-[[2-cyclohexyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)nc(C2CCCCC2)n(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C21H22F3N3O5/c22-21(23,24)14-8-6-12(7-9-14)11-27-17(13-4-2-1-3-5-13)26-19(31)16(20(27)32)18(30)25-10-15(28)29/h6-9,13,31H,1-5,10-11H2,(H,25,30)(H,28,29)
InChIKeyHIPRKCMJWKXHKH-UHFFFAOYSA-N
XLogP2.88
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclohexyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-cyclohexyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid (CID 135929005) is 2-[[2-cyclohexyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-cyclohexyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-cyclohexyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)nc(C2CCCCC2)n(Cc2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 2-[[2-cyclohexyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is HIPRKCMJWKXHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5/c22-21(23,24)14-8-6-12(7-9-14)11-27-17(13-4-2-1-3-5-13)26-19(31)16(20(27)32)18(30)25-10-15(28)29/h6-9,13,31H,1-5,10-11H2,(H,25,30)(H,28,29).
What are the key properties of 2-[[2-cyclohexyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid?
2-[[2-cyclohexyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 453.42 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyclohexyl-4-hydroxy-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 135929005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).