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

C21H14F4N4O — CID 11955280

IUPAC3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]benzamide
SMILESNc1ncc(C#Cc2cccc(C(=O)NCc3cc(C(F)(F)F)ccc3F)c2)cn1
InChIInChI=1S/C21H14F4N4O/c22-18-7-6-17(21(23,24)25)9-16(18)12-27-19(30)15-3-1-2-13(8-15)4-5-14-10-28-20(26)29-11-14/h1-3,6-11H,12H2,(H,27,30)(H2,26,28,29)
InChIKeyPODQXZROZHCQKM-UHFFFAOYSA-N
MW414.36 g/mol
LogP3.55
Rot. Bonds3

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

3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 11955280) has the molecular formula C21H14F4N4O and a molecular weight of 414.36 g/mol. Its IUPAC name is 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID11955280
Molecular FormulaC21H14F4N4O
Molecular Weight414.36 g/mol
Exact Mass414.11
IUPAC Name3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]benzamide
SMILESNc1ncc(C#Cc2cccc(C(=O)NCc3cc(C(F)(F)F)ccc3F)c2)cn1
InChIInChI=1S/C21H14F4N4O/c22-18-7-6-17(21(23,24)25)9-16(18)12-27-19(30)15-3-1-2-13(8-15)4-5-14-10-28-20(26)29-11-14/h1-3,6-11H,12H2,(H,27,30)(H2,26,28,29)
InChIKeyPODQXZROZHCQKM-UHFFFAOYSA-N
XLogP3.55
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 53.55
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

3-amino-6-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
CID 68651435
N-[(2-fluorophenyl)methyl]-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109256968
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 11668610
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702
2-acetamido-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-methylpyridine-4-carboxamide
CID 67509549
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[3-(trifluoromethyl)anilino]urea
CID 68887828
3-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]benzamide
CID 63793552
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-6-(propanoylamino)pyridine-4-carboxamide
CID 67511343
N-[3-(2-aminoethoxy)propyl]-3-(trifluoromethyl)benzamide
CID 106307969
N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 2713294
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 67510089

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]benzamide (CID 11955280) is 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]benzamide is Nc1ncc(C#Cc2cccc(C(=O)NCc3cc(C(F)(F)F)ccc3F)c2)cn1.
What is the InChIKey of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is PODQXZROZHCQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O/c22-18-7-6-17(21(23,24)25)9-16(18)12-27-19(30)15-3-1-2-13(8-15)4-5-14-10-28-20(26)29-11-14/h1-3,6-11H,12H2,(H,27,30)(H2,26,28,29).
What are the key properties of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]benzamide?
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 414.36 g/mol, XLogP of 3.55, 3 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]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 11955280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).