3-[4-(1-hydroxycyclohexyl)-2-oxobutyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one

C25H28F6N2O3 — CID 161026814

IUPAC3-[4-(1-hydroxycyclohexyl)-2-oxobutyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESO=C(CCC1(O)CCCCC1)Cn1c(CCCC(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2)cc1=O
InChIInChI=1S/C25H28F6N2O3/c26-24(27,28)13-4-5-21-32-20(17-6-8-18(9-7-17)25(29,30)31)15-22(35)33(21)16-19(34)10-14-23(36)11-2-1-3-12-23/h6-9,15,36H,1-5,10-14,16H2
InChIKeyTZBYYFSHGVQYRH-UHFFFAOYSA-N
MW518.50 g/mol
LogP5.86
Rot. Bonds9

About 3-[4-(1-hydroxycyclohexyl)-2-oxobutyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one

3-[4-(1-hydroxycyclohexyl)-2-oxobutyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one (PubChem CID 161026814) has the molecular formula C25H28F6N2O3 and a molecular weight of 518.50 g/mol. Its IUPAC name is 3-[4-(1-hydroxycyclohexyl)-2-oxobutyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-(1-hydroxycyclohexyl)-2-oxobutyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
PubChem CID161026814
Molecular FormulaC25H28F6N2O3
Molecular Weight518.50 g/mol
Exact Mass518.20
IUPAC Name3-[4-(1-hydroxycyclohexyl)-2-oxobutyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESO=C(CCC1(O)CCCCC1)Cn1c(CCCC(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2)cc1=O
InChIInChI=1S/C25H28F6N2O3/c26-24(27,28)13-4-5-21-32-20(17-6-8-18(9-7-17)25(29,30)31)15-22(35)33(21)16-19(34)10-14-23(36)11-2-1-3-12-23/h6-9,15,36H,1-5,10-14,16H2
InChIKeyTZBYYFSHGVQYRH-UHFFFAOYSA-N
XLogP5.86
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 129197985
3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one;2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetic acid
CID 160791840
N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide
CID 137426165
2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetaldehyde
CID 130182467
N-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide
CID 137426159
3-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 129198203
6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 130182392
2-[4-[3-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-2-oxopropyl]piperidin-1-yl]-N-methylacetamide
CID 148502641
6-(4-chlorophenyl)-3-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 129198073
2-[4-[4-[fluoro-bis(methylidene-λ3-iodanyl)methyl]phenyl]-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]acetamide
CID 162574865
2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 137426136
4-[[4-(4-methylphenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid
CID 130182762

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-hydroxycyclohexyl)-2-oxobutyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
The IUPAC name of 3-[4-(1-hydroxycyclohexyl)-2-oxobutyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one (CID 161026814) is 3-[4-(1-hydroxycyclohexyl)-2-oxobutyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one.
What is the SMILES notation for 3-[4-(1-hydroxycyclohexyl)-2-oxobutyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
The canonical SMILES for 3-[4-(1-hydroxycyclohexyl)-2-oxobutyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one is O=C(CCC1(O)CCCCC1)Cn1c(CCCC(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2)cc1=O.
What is the InChIKey of 3-[4-(1-hydroxycyclohexyl)-2-oxobutyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
The InChIKey is TZBYYFSHGVQYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6N2O3/c26-24(27,28)13-4-5-21-32-20(17-6-8-18(9-7-17)25(29,30)31)15-22(35)33(21)16-19(34)10-14-23(36)11-2-1-3-12-23/h6-9,15,36H,1-5,10-14,16H2.
What are the key properties of 3-[4-(1-hydroxycyclohexyl)-2-oxobutyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
3-[4-(1-hydroxycyclohexyl)-2-oxobutyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one has a molecular weight of 518.50 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-hydroxycyclohexyl)-2-oxobutyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one is sourced from PubChem (CID 161026814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).