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

C23H21ClF3N3O2 — CID 129198101

IUPAC3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)c1
InChIInChI=1S/C23H21ClF3N3O2/c1-28-22(32)17-5-2-4-15(12-17)14-30-20(6-3-11-23(25,26)27)29-19(13-21(30)31)16-7-9-18(24)10-8-16/h2,4-5,7-10,12-13H,3,6,11,14H2,1H3,(H,28,32)
InChIKeyLCZNWNSQOMYTTN-UHFFFAOYSA-N
MW463.89 g/mol
LogP4.86
Rot. Bonds7

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

3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-methylbenzamide (PubChem CID 129198101) has the molecular formula C23H21ClF3N3O2 and a molecular weight of 463.89 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-methylbenzamide
PubChem CID129198101
Molecular FormulaC23H21ClF3N3O2
Molecular Weight463.89 g/mol
Exact Mass463.13
IUPAC Name3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)c1
InChIInChI=1S/C23H21ClF3N3O2/c1-28-22(32)17-5-2-4-15(12-17)14-30-20(6-3-11-23(25,26)27)29-19(13-21(30)31)16-7-9-18(24)10-8-16/h2,4-5,7-10,12-13H,3,6,11,14H2,1H3,(H,28,32)
InChIKeyLCZNWNSQOMYTTN-UHFFFAOYSA-N
XLogP4.86
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.89
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-methylbenzamide?
The IUPAC name of 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-methylbenzamide (CID 129198101) is 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-methylbenzamide is CNC(=O)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-methylbenzamide?
The InChIKey is LCZNWNSQOMYTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O2/c1-28-22(32)17-5-2-4-15(12-17)14-30-20(6-3-11-23(25,26)27)29-19(13-21(30)31)16-7-9-18(24)10-8-16/h2,4-5,7-10,12-13H,3,6,11,14H2,1H3,(H,28,32).
What are the key properties of 3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-methylbenzamide?
3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-N-methylbenzamide has a molecular weight of 463.89 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-methylbenzamide is sourced from PubChem (CID 129198101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).