N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-methyl-5-(trifluoromethyl)benzamide

C24H21F3N4O — CID 52943227

IUPACN-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-methyl-5-(trifluoromethyl)benzamide
SMILESCCCc1cc(-c2cc(C(=O)N(C)Cc3ccccc3)cc(C(F)(F)F)c2)nc(C#N)n1
InChIInChI=1S/C24H21F3N4O/c1-3-7-20-13-21(30-22(14-28)29-20)17-10-18(12-19(11-17)24(25,26)27)23(32)31(2)15-16-8-5-4-6-9-16/h4-6,8-13H,3,7,15H2,1-2H3
InChIKeyMQWFPEJVMZVZBQ-UHFFFAOYSA-N
MW438.45 g/mol
LogP5.26
Rot. Bonds6

About N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-methyl-5-(trifluoromethyl)benzamide

N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-methyl-5-(trifluoromethyl)benzamide (PubChem CID 52943227) has the molecular formula C24H21F3N4O and a molecular weight of 438.45 g/mol. Its IUPAC name is N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-methyl-5-(trifluoromethyl)benzamide
PubChem CID52943227
Molecular FormulaC24H21F3N4O
Molecular Weight438.45 g/mol
Exact Mass438.17
IUPAC NameN-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-methyl-5-(trifluoromethyl)benzamide
SMILESCCCc1cc(-c2cc(C(=O)N(C)Cc3ccccc3)cc(C(F)(F)F)c2)nc(C#N)n1
InChIInChI=1S/C24H21F3N4O/c1-3-7-20-13-21(30-22(14-28)29-20)17-10-18(12-19(11-17)24(25,26)27)23(32)31(2)15-16-8-5-4-6-9-16/h4-6,8-13H,3,7,15H2,1-2H3
InChIKeyMQWFPEJVMZVZBQ-UHFFFAOYSA-N
XLogP5.26
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-methyl-5-(trifluoromethyl)benzamide (CID 52943227) is N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-methyl-5-(trifluoromethyl)benzamide is CCCc1cc(-c2cc(C(=O)N(C)Cc3ccccc3)cc(C(F)(F)F)c2)nc(C#N)n1.
What is the InChIKey of N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is MQWFPEJVMZVZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O/c1-3-7-20-13-21(30-22(14-28)29-20)17-10-18(12-19(11-17)24(25,26)27)23(32)31(2)15-16-8-5-4-6-9-16/h4-6,8-13H,3,7,15H2,1-2H3.
What are the key properties of N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-methyl-5-(trifluoromethyl)benzamide?
N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 438.45 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 52943227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).