N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

C21H19F3N4O2 — CID 42474443

IUPACN-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCOc1cc(Nc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)nc(C)n1
InChIInChI=1S/C21H19F3N4O2/c1-3-30-19-12-18(25-13(2)26-19)27-16-7-9-17(10-8-16)28-20(29)14-5-4-6-15(11-14)21(22,23)24/h4-12H,3H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyWGFMFDXPIRFJBU-UHFFFAOYSA-N
MW416.40 g/mol
LogP5.20
Rot. Bonds6

About N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 42474443) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID42474443
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC NameN-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCOc1cc(Nc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)nc(C)n1
InChIInChI=1S/C21H19F3N4O2/c1-3-30-19-12-18(25-13(2)26-19)27-16-7-9-17(10-8-16)28-20(29)14-5-4-6-15(11-14)21(22,23)24/h4-12H,3H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyWGFMFDXPIRFJBU-UHFFFAOYSA-N
XLogP5.20
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide
CID 42474427
4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66331884
1-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 42474616
2,6-difluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzamide
CID 42065448
N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 2684380
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-(trifluoromethyl)benzamide
CID 122296604
N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2-ethylbutanamide
CID 42474406
1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea
CID 42474625
2-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-4-fluorobenzamide
CID 42474455
3-ethoxy-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 28639289
3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193482
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 122296854

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (CID 42474443) is N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is CCOc1cc(Nc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)nc(C)n1.
What is the InChIKey of N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WGFMFDXPIRFJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-3-30-19-12-18(25-13(2)26-19)27-16-7-9-17(10-8-16)28-20(29)14-5-4-6-15(11-14)21(22,23)24/h4-12H,3H2,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 416.40 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 42474443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).