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

C27H30F3N5O4S — CID 90408290

IUPAC3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCS(O)(O)CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C27H30F3N5O4S/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(34-9-13-40(37,38)14-10-34)33-26(32-23)35-7-11-39-12-8-35/h2-6,15-17,37-38H,7-14H2,1H3,(H,31,36)
InChIKeyVEXFWKZHZKOJRT-UHFFFAOYSA-N
MW577.63 g/mol
LogP5.13
Rot. Bonds5

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

3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 90408290) has the molecular formula C27H30F3N5O4S and a molecular weight of 577.63 g/mol. Its IUPAC name is 3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID90408290
Molecular FormulaC27H30F3N5O4S
Molecular Weight577.63 g/mol
Exact Mass577.20
IUPAC Name3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCS(O)(O)CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C27H30F3N5O4S/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(34-9-13-40(37,38)14-10-34)33-26(32-23)35-7-11-39-12-8-35/h2-6,15-17,37-38H,7-14H2,1H3,(H,31,36)
InChIKeyVEXFWKZHZKOJRT-UHFFFAOYSA-N
XLogP5.13
TPSA111.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.63
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 90408290) is 3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCS(O)(O)CC2)nc(N2CCOCC2)n1.
What is the InChIKey of 3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VEXFWKZHZKOJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O4S/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(34-9-13-40(37,38)14-10-34)33-26(32-23)35-7-11-39-12-8-35/h2-6,15-17,37-38H,7-14H2,1H3,(H,31,36).
What are the key properties of 3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 577.63 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,1-dihydroxy-1,4-thiazinan-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 90408290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).