3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C27H28F3N5O4S — CID 90410161

IUPAC3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C27H28F3N5O4S/c1-18-5-6-19(25(36)31-21-4-2-3-20(16-21)27(28,29)30)15-22(18)23-17-24(34-7-11-39-12-8-34)33-26(32-23)35-9-13-40(37,38)14-10-35/h2-6,15-17H,7-14H2,1H3,(H,31,36)
InChIKeyKAAVGAUVTMYYBL-UHFFFAOYSA-N
MW575.61 g/mol
LogP3.79
Rot. Bonds5

About 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 90410161) has the molecular formula C27H28F3N5O4S and a molecular weight of 575.61 g/mol. Its IUPAC name is 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID90410161
Molecular FormulaC27H28F3N5O4S
Molecular Weight575.61 g/mol
Exact Mass575.18
IUPAC Name3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C27H28F3N5O4S/c1-18-5-6-19(25(36)31-21-4-2-3-20(16-21)27(28,29)30)15-22(18)23-17-24(34-7-11-39-12-8-34)33-26(32-23)35-9-13-40(37,38)14-10-35/h2-6,15-17H,7-14H2,1H3,(H,31,36)
InChIKeyKAAVGAUVTMYYBL-UHFFFAOYSA-N
XLogP3.79
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.61
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 90410161) is 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KAAVGAUVTMYYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4S/c1-18-5-6-19(25(36)31-21-4-2-3-20(16-21)27(28,29)30)15-22(18)23-17-24(34-7-11-39-12-8-34)33-26(32-23)35-9-13-40(37,38)14-10-35/h2-6,15-17H,7-14H2,1H3,(H,31,36).
What are the key properties of 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 575.61 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 3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 90410161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).