3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide

C30H27ClF3N3O3 — CID 129198089

IUPAC3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide
SMILESO=C(NCC(O)c1ccccc1)c1cccc(Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)c1
InChIInChI=1S/C30H27ClF3N3O3/c31-24-13-11-21(12-14-24)25-17-28(39)37(27(36-25)10-5-15-30(32,33)34)19-20-6-4-9-23(16-20)29(40)35-18-26(38)22-7-2-1-3-8-22/h1-4,6-9,11-14,16-17,26,38H,5,10,15,18-19H2,(H,35,40)
InChIKeyRJVXNGQFYFQANE-UHFFFAOYSA-N
MW570.01 g/mol
LogP5.96
Rot. Bonds10

About 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide

3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide (PubChem CID 129198089) has the molecular formula C30H27ClF3N3O3 and a molecular weight of 570.01 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide
PubChem CID129198089
Molecular FormulaC30H27ClF3N3O3
Molecular Weight570.01 g/mol
Exact Mass569.17
IUPAC Name3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide
SMILESO=C(NCC(O)c1ccccc1)c1cccc(Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)c1
InChIInChI=1S/C30H27ClF3N3O3/c31-24-13-11-21(12-14-24)25-17-28(39)37(27(36-25)10-5-15-30(32,33)34)19-20-6-4-9-23(16-20)29(40)35-18-26(38)22-7-2-1-3-8-22/h1-4,6-9,11-14,16-17,26,38H,5,10,15,18-19H2,(H,35,40)
InChIKeyRJVXNGQFYFQANE-UHFFFAOYSA-N
XLogP5.96
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.01
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-oxoethyl)-3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]benzamide
CID 129198088
3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-sulfamoylethyl)benzamide
CID 129198105
6-(4-chlorophenyl)-3-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 129198081
N-(1-aminocyclopropyl)-2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetamide
CID 145024850
2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-sulfamoylethyl)acetamide
CID 137426070
2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 137426068
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-oxopropyl)-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 129197985
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
2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 137426136
3-chloro-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide
CID 42947632
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide?
The IUPAC name of 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide (CID 129198089) is 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide?
The canonical SMILES for 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide is O=C(NCC(O)c1ccccc1)c1cccc(Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)c1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide?
The InChIKey is RJVXNGQFYFQANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N3O3/c31-24-13-11-21(12-14-24)25-17-28(39)37(27(36-25)10-5-15-30(32,33)34)19-20-6-4-9-23(16-20)29(40)35-18-26(38)22-7-2-1-3-8-22/h1-4,6-9,11-14,16-17,26,38H,5,10,15,18-19H2,(H,35,40).
What are the key properties of 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide?
3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide has a molecular weight of 570.01 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-(2-hydroxy-2-phenylethyl)benzamide is sourced from PubChem (CID 129198089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).