N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide

C33H40F3N7O3 — CID 86295253

IUPACN-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCCN1CCN(c2cc(C(=O)Nc3ccc(C)c(-c4cc(N5CCOCC5)nc(N5CCOCC5)n4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C33H40F3N7O3/c1-3-40-6-8-41(9-7-40)27-19-24(18-25(20-27)33(34,35)36)31(44)37-26-5-4-23(2)28(21-26)29-22-30(42-10-14-45-15-11-42)39-32(38-29)43-12-16-46-17-13-43/h4-5,18-22H,3,6-17H2,1-2H3,(H,37,44)
InChIKeyXODKNGBNTMFKRE-UHFFFAOYSA-N
MW639.72 g/mol
LogP4.54
Rot. Bonds7

About N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide

N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 86295253) has the molecular formula C33H40F3N7O3 and a molecular weight of 639.72 g/mol. Its IUPAC name is N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID86295253
Molecular FormulaC33H40F3N7O3
Molecular Weight639.72 g/mol
Exact Mass639.31
IUPAC NameN-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCCN1CCN(c2cc(C(=O)Nc3ccc(C)c(-c4cc(N5CCOCC5)nc(N5CCOCC5)n4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C33H40F3N7O3/c1-3-40-6-8-41(9-7-40)27-19-24(18-25(20-27)33(34,35)36)31(44)37-26-5-4-23(2)28(21-26)29-22-30(42-10-14-45-15-11-42)39-32(38-29)43-12-16-46-17-13-43/h4-5,18-22H,3,6-17H2,1-2H3,(H,37,44)
InChIKeyXODKNGBNTMFKRE-UHFFFAOYSA-N
XLogP4.54
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.72
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (CID 86295253) is N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is CCN1CCN(c2cc(C(=O)Nc3ccc(C)c(-c4cc(N5CCOCC5)nc(N5CCOCC5)n4)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is XODKNGBNTMFKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N7O3/c1-3-40-6-8-41(9-7-40)27-19-24(18-25(20-27)33(34,35)36)31(44)37-26-5-4-23(2)28(21-26)29-22-30(42-10-14-45-15-11-42)39-32(38-29)43-12-16-46-17-13-43/h4-5,18-22H,3,6-17H2,1-2H3,(H,37,44).
What are the key properties of N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 639.72 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 86295253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).