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

C35H30F12N4O5 — CID 160791840

IUPAC3-(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
SMILESCC(=O)Cn1c(CCCC(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2)cc1=O.O=C(O)Cn1c(CCCC(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2)cc1=O
InChIInChI=1S/C18H16F6N2O2.C17H14F6N2O3/c1-11(27)10-26-15(3-2-8-17(19,20)21)25-14(9-16(26)28)12-4-6-13(7-5-12)18(22,23)24;18-16(19,20)7-1-2-13-24-12(8-14(26)25(13)9-15(27)28)10-3-5-11(6-4-10)17(21,22)23/h4-7,9H,2-3,8,10H2,1H3;3-6,8H,1-2,7,9H2,(H,27,28)
InChIKeySBXSDPAGUKSZHR-UHFFFAOYSA-N
MW814.62 g/mol
LogP8.30
Rot. Bonds12

About 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

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 (PubChem CID 160791840) has the molecular formula C35H30F12N4O5 and a molecular weight of 814.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID160791840
Molecular FormulaC35H30F12N4O5
Molecular Weight814.62 g/mol
Exact Mass814.20
IUPAC Name3-(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
SMILESCC(=O)Cn1c(CCCC(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2)cc1=O.O=C(O)Cn1c(CCCC(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2)cc1=O
InChIInChI=1S/C18H16F6N2O2.C17H14F6N2O3/c1-11(27)10-26-15(3-2-8-17(19,20)21)25-14(9-16(26)28)12-4-6-13(7-5-12)18(22,23)24;18-16(19,20)7-1-2-13-24-12(8-14(26)25(13)9-15(27)28)10-3-5-11(6-4-10)17(21,22)23/h4-7,9H,2-3,8,10H2,1H3;3-6,8H,1-2,7,9H2,(H,27,28)
InChIKeySBXSDPAGUKSZHR-UHFFFAOYSA-N
XLogP8.30
TPSA124.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.62
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 129197985
6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 130182392
N-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide
CID 137426159
2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetaldehyde
CID 130182467
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
3-[4-(1-hydroxycyclohexyl)-2-oxobutyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 161026814
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
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
4-[[4-(4-methylphenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid
CID 130182762
2-[4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetic acid
CID 95916125
2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 137426136
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Cn1c(CCCC(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2)cc1=O.O=C(O)Cn1c(CCCC(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2)cc1=O.
What is the InChIKey of 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?
The InChIKey is SBXSDPAGUKSZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N2O2.C17H14F6N2O3/c1-11(27)10-26-15(3-2-8-17(19,20)21)25-14(9-16(26)28)12-4-6-13(7-5-12)18(22,23)24;18-16(19,20)7-1-2-13-24-12(8-14(26)25(13)9-15(27)28)10-3-5-11(6-4-10)17(21,22)23/h4-7,9H,2-3,8,10H2,1H3;3-6,8H,1-2,7,9H2,(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 814.62 g/mol, XLogP of 8.30, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160791840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).