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

C30H35F3N6O3 — CID 90442598

IUPAC3-[(dimethylamino)methyl]-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(CN(C)C)cc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C30H35F3N6O3/c1-20-4-5-24(34-28(40)22-14-21(19-37(2)3)15-23(16-22)30(31,32)33)17-25(20)26-18-27(38-6-10-41-11-7-38)36-29(35-26)39-8-12-42-13-9-39/h4-5,14-18H,6-13,19H2,1-3H3,(H,34,40)
InChIKeyAIPRPSWGJJAMMI-UHFFFAOYSA-N
MW584.64 g/mol
LogP4.46
Rot. Bonds7

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

3-[(dimethylamino)methyl]-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide (PubChem CID 90442598) has the molecular formula C30H35F3N6O3 and a molecular weight of 584.64 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide
PubChem CID90442598
Molecular FormulaC30H35F3N6O3
Molecular Weight584.64 g/mol
Exact Mass584.27
IUPAC Name3-[(dimethylamino)methyl]-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(CN(C)C)cc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C30H35F3N6O3/c1-20-4-5-24(34-28(40)22-14-21(19-37(2)3)15-23(16-22)30(31,32)33)17-25(20)26-18-27(38-6-10-41-11-7-38)36-29(35-26)39-8-12-42-13-9-39/h4-5,14-18H,6-13,19H2,1-3H3,(H,34,40)
InChIKeyAIPRPSWGJJAMMI-UHFFFAOYSA-N
XLogP4.46
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.64
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[(dimethylamino)methyl]-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide (CID 90442598) is 3-[(dimethylamino)methyl]-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(CN(C)C)cc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is AIPRPSWGJJAMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O3/c1-20-4-5-24(34-28(40)22-14-21(19-37(2)3)15-23(16-22)30(31,32)33)17-25(20)26-18-27(38-6-10-41-11-7-38)36-29(35-26)39-8-12-42-13-9-39/h4-5,14-18H,6-13,19H2,1-3H3,(H,34,40).
What are the key properties of 3-[(dimethylamino)methyl]-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide?
3-[(dimethylamino)methyl]-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 584.64 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 90442598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).