(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1R,2S)-2-(trifluoromethyl)cyclohexyl]amino]pyrimidin-5-yl]methanone;methane

C18H24F6N4O3S — CID 158894249

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1R,2S)-2-(trifluoromethyl)cyclohexyl]amino]pyrimidin-5-yl]methanone;methane
SMILESC.O=C(c1cnc(N[C@@H]2CCCC[C@@H]2C(F)(F)F)nc1C(F)(F)F)N1CCS(=O)(=O)CC1
InChIInChI=1S/C17H20F6N4O3S.CH4/c18-16(19,20)11-3-1-2-4-12(11)25-15-24-9-10(13(26-15)17(21,22)23)14(28)27-5-7-31(29,30)8-6-27;/h9,11-12H,1-8H2,(H,24,25,26);1H4/t11-,12+;/m0./s1
InChIKeyJEQBHEKTTDPFME-ZVWHLABXSA-N
MW490.47 g/mol
LogP3.54
Rot. Bonds3

About (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1R,2S)-2-(trifluoromethyl)cyclohexyl]amino]pyrimidin-5-yl]methanone;methane

(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1R,2S)-2-(trifluoromethyl)cyclohexyl]amino]pyrimidin-5-yl]methanone;methane (PubChem CID 158894249) has the molecular formula C18H24F6N4O3S and a molecular weight of 490.47 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1R,2S)-2-(trifluoromethyl)cyclohexyl]amino]pyrimidin-5-yl]methanone;methane.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1R,2S)-2-(trifluoromethyl)cyclohexyl]amino]pyrimidin-5-yl]methanone;methane
PubChem CID158894249
Molecular FormulaC18H24F6N4O3S
Molecular Weight490.47 g/mol
Exact Mass490.15
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1R,2S)-2-(trifluoromethyl)cyclohexyl]amino]pyrimidin-5-yl]methanone;methane
SMILESC.O=C(c1cnc(N[C@@H]2CCCC[C@@H]2C(F)(F)F)nc1C(F)(F)F)N1CCS(=O)(=O)CC1
InChIInChI=1S/C17H20F6N4O3S.CH4/c18-16(19,20)11-3-1-2-4-12(11)25-15-24-9-10(13(26-15)17(21,22)23)14(28)27-5-7-31(29,30)8-6-27;/h9,11-12H,1-8H2,(H,24,25,26);1H4/t11-,12+;/m0./s1
InChIKeyJEQBHEKTTDPFME-ZVWHLABXSA-N
XLogP3.54
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1R,2S)-2-(trifluoromethyl)cyclohexyl]amino]pyrimidin-5-yl]methanone;methane?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1R,2S)-2-(trifluoromethyl)cyclohexyl]amino]pyrimidin-5-yl]methanone;methane (CID 158894249) is (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1R,2S)-2-(trifluoromethyl)cyclohexyl]amino]pyrimidin-5-yl]methanone;methane.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1R,2S)-2-(trifluoromethyl)cyclohexyl]amino]pyrimidin-5-yl]methanone;methane?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1R,2S)-2-(trifluoromethyl)cyclohexyl]amino]pyrimidin-5-yl]methanone;methane is C.O=C(c1cnc(N[C@@H]2CCCC[C@@H]2C(F)(F)F)nc1C(F)(F)F)N1CCS(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1R,2S)-2-(trifluoromethyl)cyclohexyl]amino]pyrimidin-5-yl]methanone;methane?
The InChIKey is JEQBHEKTTDPFME-ZVWHLABXSA-N. The full InChI is InChI=1S/C17H20F6N4O3S.CH4/c18-16(19,20)11-3-1-2-4-12(11)25-15-24-9-10(13(26-15)17(21,22)23)14(28)27-5-7-31(29,30)8-6-27;/h9,11-12H,1-8H2,(H,24,25,26);1H4/t11-,12+;/m0./s1.
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1R,2S)-2-(trifluoromethyl)cyclohexyl]amino]pyrimidin-5-yl]methanone;methane?
(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1R,2S)-2-(trifluoromethyl)cyclohexyl]amino]pyrimidin-5-yl]methanone;methane has a molecular weight of 490.47 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1R,2S)-2-(trifluoromethyl)cyclohexyl]amino]pyrimidin-5-yl]methanone;methane is sourced from PubChem (CID 158894249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).