3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C21H16ClF3N4O2 — CID 147166864

IUPAC3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1CC(=O)c1ncnc(N)c1Cl
InChIInChI=1S/C21H16ClF3N4O2/c1-11-5-6-12(20(31)29-15-4-2-3-14(9-15)21(23,24)25)7-13(11)8-16(30)18-17(22)19(26)28-10-27-18/h2-7,9-10H,8H2,1H3,(H,29,31)(H2,26,27,28)
InChIKeyBWYHQVFALOHPBV-UHFFFAOYSA-N
MW448.83 g/mol
LogP4.72
Rot. Bonds5

About 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 147166864) has the molecular formula C21H16ClF3N4O2 and a molecular weight of 448.83 g/mol. Its IUPAC name is 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID147166864
Molecular FormulaC21H16ClF3N4O2
Molecular Weight448.83 g/mol
Exact Mass448.09
IUPAC Name3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1CC(=O)c1ncnc(N)c1Cl
InChIInChI=1S/C21H16ClF3N4O2/c1-11-5-6-12(20(31)29-15-4-2-3-14(9-15)21(23,24)25)7-13(11)8-16(30)18-17(22)19(26)28-10-27-18/h2-7,9-10H,8H2,1H3,(H,29,31)(H2,26,27,28)
InChIKeyBWYHQVFALOHPBV-UHFFFAOYSA-N
XLogP4.72
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.83
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 68505609
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 24823425
4-hydroxy-3-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 103955327
3-methyl-4-propyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 165142528
3-(3-aminophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 69043668
2-N-(3-methylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide
CID 109091236
4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155137949
4-amino-3-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 107073831
1-N-butyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043779
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 147166864) is 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1CC(=O)c1ncnc(N)c1Cl.
What is the InChIKey of 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BWYHQVFALOHPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O2/c1-11-5-6-12(20(31)29-15-4-2-3-14(9-15)21(23,24)25)7-13(11)8-16(30)18-17(22)19(26)28-10-27-18/h2-7,9-10H,8H2,1H3,(H,29,31)(H2,26,27,28).
What are the key properties of 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 448.83 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 147166864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).