4-methyl-3-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide

C27H26F3N5O4 — CID 86298087

IUPAC4-methyl-3-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2=O)nc(N2CCOCC2)n1
InChIInChI=1S/C27H26F3N5O4/c1-17-5-6-18(25(37)31-20-4-2-3-19(14-20)27(28,29)30)13-21(17)22-15-23(35-9-12-39-16-24(35)36)33-26(32-22)34-7-10-38-11-8-34/h2-6,13-15H,7-12,16H2,1H3,(H,31,37)
InChIKeyFCNIJEGJNGSXDC-UHFFFAOYSA-N
MW541.53 g/mol
LogP3.92
Rot. Bonds5

About 4-methyl-3-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 86298087) has the molecular formula C27H26F3N5O4 and a molecular weight of 541.53 g/mol. Its IUPAC name is 4-methyl-3-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID86298087
Molecular FormulaC27H26F3N5O4
Molecular Weight541.53 g/mol
Exact Mass541.19
IUPAC Name4-methyl-3-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2=O)nc(N2CCOCC2)n1
InChIInChI=1S/C27H26F3N5O4/c1-17-5-6-18(25(37)31-20-4-2-3-19(14-20)27(28,29)30)13-21(17)22-15-23(35-9-12-39-16-24(35)36)33-26(32-22)34-7-10-38-11-8-34/h2-6,13-15H,7-12,16H2,1H3,(H,31,37)
InChIKeyFCNIJEGJNGSXDC-UHFFFAOYSA-N
XLogP3.92
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 86298087) is 4-methyl-3-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2=O)nc(N2CCOCC2)n1.
What is the InChIKey of 4-methyl-3-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FCNIJEGJNGSXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O4/c1-17-5-6-18(25(37)31-20-4-2-3-19(14-20)27(28,29)30)13-21(17)22-15-23(35-9-12-39-16-24(35)36)33-26(32-22)34-7-10-38-11-8-34/h2-6,13-15H,7-12,16H2,1H3,(H,31,37).
What are the key properties of 4-methyl-3-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 541.53 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-morpholin-4-yl-6-(3-oxomorpholin-4-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 86298087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).