N-[3-(2-imidazol-1-yl-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

C26H23F3N6O2 — CID 86295669

IUPACN-[3-(2-imidazol-1-yl-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(-n2ccnc2)n1
InChIInChI=1S/C26H23F3N6O2/c1-17-5-6-20(31-24(36)18-3-2-4-19(13-18)26(27,28)29)14-21(17)22-15-23(34-9-11-37-12-10-34)33-25(32-22)35-8-7-30-16-35/h2-8,13-16H,9-12H2,1H3,(H,31,36)
InChIKeyZAYWARVMFZWGAP-UHFFFAOYSA-N
MW508.50 g/mol
LogP4.75
Rot. Bonds5

About N-[3-(2-imidazol-1-yl-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-(2-imidazol-1-yl-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 86295669) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is N-[3-(2-imidazol-1-yl-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-imidazol-1-yl-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID86295669
Molecular FormulaC26H23F3N6O2
Molecular Weight508.50 g/mol
Exact Mass508.18
IUPAC NameN-[3-(2-imidazol-1-yl-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(-n2ccnc2)n1
InChIInChI=1S/C26H23F3N6O2/c1-17-5-6-20(31-24(36)18-3-2-4-19(13-18)26(27,28)29)14-21(17)22-15-23(34-9-11-37-12-10-34)33-25(32-22)35-8-7-30-16-35/h2-8,13-16H,9-12H2,1H3,(H,31,36)
InChIKeyZAYWARVMFZWGAP-UHFFFAOYSA-N
XLogP4.75
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-imidazol-1-yl-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-imidazol-1-yl-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 86295669) is N-[3-(2-imidazol-1-yl-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-imidazol-1-yl-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-imidazol-1-yl-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(-n2ccnc2)n1.
What is the InChIKey of N-[3-(2-imidazol-1-yl-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZAYWARVMFZWGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c1-17-5-6-20(31-24(36)18-3-2-4-19(13-18)26(27,28)29)14-21(17)22-15-23(34-9-11-37-12-10-34)33-25(32-22)35-8-7-30-16-35/h2-8,13-16H,9-12H2,1H3,(H,31,36).
What are the key properties of N-[3-(2-imidazol-1-yl-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-(2-imidazol-1-yl-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 508.50 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-imidazol-1-yl-6-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 86295669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).