N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethoxy)benzamide

C27H28F3N5O4 — CID 90442599

IUPACN-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethoxy)benzamide
SMILESCc1ccc(NC(=O)c2cccc(OC(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C27H28F3N5O4/c1-18-5-6-20(31-25(36)19-3-2-4-21(15-19)39-27(28,29)30)16-22(18)23-17-24(34-7-11-37-12-8-34)33-26(32-23)35-9-13-38-14-10-35/h2-6,15-17H,7-14H2,1H3,(H,31,36)
InChIKeyZPMMEQLJGQJSKJ-UHFFFAOYSA-N
MW543.55 g/mol
LogP4.28
Rot. Bonds6

About N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethoxy)benzamide

N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethoxy)benzamide (PubChem CID 90442599) has the molecular formula C27H28F3N5O4 and a molecular weight of 543.55 g/mol. Its IUPAC name is N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethoxy)benzamide
PubChem CID90442599
Molecular FormulaC27H28F3N5O4
Molecular Weight543.55 g/mol
Exact Mass543.21
IUPAC NameN-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethoxy)benzamide
SMILESCc1ccc(NC(=O)c2cccc(OC(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C27H28F3N5O4/c1-18-5-6-20(31-25(36)19-3-2-4-21(15-19)39-27(28,29)30)16-22(18)23-17-24(34-7-11-37-12-8-34)33-26(32-23)35-9-13-38-14-10-35/h2-6,15-17H,7-14H2,1H3,(H,31,36)
InChIKeyZPMMEQLJGQJSKJ-UHFFFAOYSA-N
XLogP4.28
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(trifluoromethoxy)benzamide?
The IUPAC name of N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethoxy)benzamide (CID 90442599) is N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethoxy)benzamide is Cc1ccc(NC(=O)c2cccc(OC(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is ZPMMEQLJGQJSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4/c1-18-5-6-20(31-25(36)19-3-2-4-21(15-19)39-27(28,29)30)16-22(18)23-17-24(34-7-11-37-12-8-34)33-26(32-23)35-9-13-38-14-10-35/h2-6,15-17H,7-14H2,1H3,(H,31,36).
What are the key properties of N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethoxy)benzamide?
N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 543.55 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 90442599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).