3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C21H15F3N4O — CID 11545702

IUPAC3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc(N)nc1
InChIInChI=1S/C21H15F3N4O/c1-13-5-7-16(9-15(13)8-6-14-11-26-20(25)27-12-14)19(29)28-18-4-2-3-17(10-18)21(22,23)24/h2-5,7,9-12H,1H3,(H,28,29)(H2,25,26,27)
InChIKeyFCPPQNZGDIZFLT-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.04
Rot. Bonds2

About 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 11545702) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID11545702
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC Name3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc(N)nc1
InChIInChI=1S/C21H15F3N4O/c1-13-5-7-16(9-15(13)8-6-14-11-26-20(25)27-12-14)19(29)28-18-4-2-3-17(10-18)21(22,23)24/h2-5,7,9-12H,1H3,(H,28,29)(H2,25,26,27)
InChIKeyFCPPQNZGDIZFLT-UHFFFAOYSA-N
XLogP4.04
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzamide;4-methyl-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 129050572
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide
CID 11675382
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
CID 59374396
2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 24823425
4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 68505609
3-[5-cyano-6-(methylamino)-3-pyridinyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 130404988
4-hydroxy-3-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 103955327
3-(2-amino-7-hydroxy-8-phenylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 137143953
3-(3-aminophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 69043668
3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-4-methyl-N-[3-[methyl(2-methylprop-1-enyl)amino]-5-(trifluoromethyl)phenyl]benzamide
CID 167166460
[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid
CID 68700778
3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 147166864

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 11545702) is 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc(N)nc1.
What is the InChIKey of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FCPPQNZGDIZFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c1-13-5-7-16(9-15(13)8-6-14-11-26-20(25)27-12-14)19(29)28-18-4-2-3-17(10-18)21(22,23)24/h2-5,7,9-12H,1H3,(H,28,29)(H2,25,26,27).
What are the key properties of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 396.37 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11545702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).