3-[3-(1-butanoylpiperidin-4-yl)-2-oxopropyl]-6-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one

C26H31ClF3N3O3 — CID 159449379

IUPAC3-[3-(1-butanoylpiperidin-4-yl)-2-oxopropyl]-6-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESCCCC(=O)N1CCC(CC(=O)Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)CC1
InChIInChI=1S/C26H31ClF3N3O3/c1-2-4-24(35)32-13-10-18(11-14-32)15-21(34)17-33-23(5-3-12-26(28,29)30)31-22(16-25(33)36)19-6-8-20(27)9-7-19/h6-9,16,18H,2-5,10-15,17H2,1H3
InChIKeyLTECGWQWCTVVFZ-UHFFFAOYSA-N
MW526.00 g/mol
LogP5.45
Rot. Bonds10

About 3-[3-(1-butanoylpiperidin-4-yl)-2-oxopropyl]-6-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one

3-[3-(1-butanoylpiperidin-4-yl)-2-oxopropyl]-6-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one (PubChem CID 159449379) has the molecular formula C26H31ClF3N3O3 and a molecular weight of 526.00 g/mol. Its IUPAC name is 3-[3-(1-butanoylpiperidin-4-yl)-2-oxopropyl]-6-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(1-butanoylpiperidin-4-yl)-2-oxopropyl]-6-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
PubChem CID159449379
Molecular FormulaC26H31ClF3N3O3
Molecular Weight526.00 g/mol
Exact Mass525.20
IUPAC Name3-[3-(1-butanoylpiperidin-4-yl)-2-oxopropyl]-6-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESCCCC(=O)N1CCC(CC(=O)Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)CC1
InChIInChI=1S/C26H31ClF3N3O3/c1-2-4-24(35)32-13-10-18(11-14-32)15-21(34)17-33-23(5-3-12-26(28,29)30)31-22(16-25(33)36)19-6-8-20(27)9-7-19/h6-9,16,18H,2-5,10-15,17H2,1H3
InChIKeyLTECGWQWCTVVFZ-UHFFFAOYSA-N
XLogP5.45
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.00
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-chlorophenyl)-3-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 129198081
2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 137426136
6-(4-chlorophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2-pentylpyrimidin-4-one
CID 157437574
6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 130182392
6-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]-5-oxohexanamide
CID 158117873
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-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide
CID 137426159
methyl 2-[[2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetyl]amino]-2-methylpropanoate
CID 137426243

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-butanoylpiperidin-4-yl)-2-oxopropyl]-6-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The IUPAC name of 3-[3-(1-butanoylpiperidin-4-yl)-2-oxopropyl]-6-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one (CID 159449379) is 3-[3-(1-butanoylpiperidin-4-yl)-2-oxopropyl]-6-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one.
What is the SMILES notation for 3-[3-(1-butanoylpiperidin-4-yl)-2-oxopropyl]-6-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The canonical SMILES for 3-[3-(1-butanoylpiperidin-4-yl)-2-oxopropyl]-6-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one is CCCC(=O)N1CCC(CC(=O)Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)CC1.
What is the InChIKey of 3-[3-(1-butanoylpiperidin-4-yl)-2-oxopropyl]-6-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The InChIKey is LTECGWQWCTVVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF3N3O3/c1-2-4-24(35)32-13-10-18(11-14-32)15-21(34)17-33-23(5-3-12-26(28,29)30)31-22(16-25(33)36)19-6-8-20(27)9-7-19/h6-9,16,18H,2-5,10-15,17H2,1H3.
What are the key properties of 3-[3-(1-butanoylpiperidin-4-yl)-2-oxopropyl]-6-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?
3-[3-(1-butanoylpiperidin-4-yl)-2-oxopropyl]-6-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one has a molecular weight of 526.00 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-butanoylpiperidin-4-yl)-2-oxopropyl]-6-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one is sourced from PubChem (CID 159449379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).