N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C26H27F3N6O3 — CID 86298300

IUPACN-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C26H27F3N6O3/c1-17-21(14-20(16-30-17)31-24(36)18-3-2-4-19(13-18)26(27,28)29)22-15-23(34-5-9-37-10-6-34)33-25(32-22)35-7-11-38-12-8-35/h2-4,13-16H,5-12H2,1H3,(H,31,36)
InChIKeyVCRWYFQGTCFZDJ-UHFFFAOYSA-N
MW528.54 g/mol
LogP3.79
Rot. Bonds5

About N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 86298300) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID86298300
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC NameN-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C26H27F3N6O3/c1-17-21(14-20(16-30-17)31-24(36)18-3-2-4-19(13-18)26(27,28)29)22-15-23(34-5-9-37-10-6-34)33-25(32-22)35-7-11-38-12-8-35/h2-4,13-16H,5-12H2,1H3,(H,31,36)
InChIKeyVCRWYFQGTCFZDJ-UHFFFAOYSA-N
XLogP3.79
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 86298300) is N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VCRWYFQGTCFZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-17-21(14-20(16-30-17)31-24(36)18-3-2-4-19(13-18)26(27,28)29)22-15-23(34-5-9-37-10-6-34)33-25(32-22)35-7-11-38-12-8-35/h2-4,13-16H,5-12H2,1H3,(H,31,36).
What are the key properties of N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 528.54 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 86298300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).