(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone

C20H27F3N4O3S — CID 58168795

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone
SMILESCC1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1Nc1ncc(C(=O)N2CCS(=O)(=O)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C20H27F3N4O3S/c1-18(2)12-4-5-19(3,10-12)16(18)26-17-24-11-13(14(25-17)20(21,22)23)15(28)27-6-8-31(29,30)9-7-27/h11-12,16H,4-10H2,1-3H3,(H,24,25,26)/t12-,16+,19-/m0/s1
InChIKeyBZROPLJUAYSUMD-MOFZMDFASA-N
MW460.52 g/mol
LogP2.99
Rot. Bonds3

About (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone

(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone (PubChem CID 58168795) has the molecular formula C20H27F3N4O3S and a molecular weight of 460.52 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone
PubChem CID58168795
Molecular FormulaC20H27F3N4O3S
Molecular Weight460.52 g/mol
Exact Mass460.18
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone
SMILESCC1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1Nc1ncc(C(=O)N2CCS(=O)(=O)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C20H27F3N4O3S/c1-18(2)12-4-5-19(3,10-12)16(18)26-17-24-11-13(14(25-17)20(21,22)23)15(28)27-6-8-31(29,30)9-7-27/h11-12,16H,4-10H2,1-3H3,(H,24,25,26)/t12-,16+,19-/m0/s1
InChIKeyBZROPLJUAYSUMD-MOFZMDFASA-N
XLogP2.99
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone (CID 58168795) is (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone is CC1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1Nc1ncc(C(=O)N2CCS(=O)(=O)CC2)c(C(F)(F)F)n1.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone?
The InChIKey is BZROPLJUAYSUMD-MOFZMDFASA-N. The full InChI is InChI=1S/C20H27F3N4O3S/c1-18(2)12-4-5-19(3,10-12)16(18)26-17-24-11-13(14(25-17)20(21,22)23)15(28)27-6-8-31(29,30)9-7-27/h11-12,16H,4-10H2,1-3H3,(H,24,25,26)/t12-,16+,19-/m0/s1.
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 460.52 g/mol, XLogP of 2.99, 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-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 58168795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).