[2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C20H23F5N4O3S — CID 58168752

IUPAC[2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1cnc(NC23CC4CC(F)(CC(F)(C4)C2)C3)nc1C(F)(F)F)N1CCS(=O)(=O)CC1
InChIInChI=1S/C20H23F5N4O3S/c21-17-5-12-6-18(22,9-17)11-19(7-12,10-17)28-16-26-8-13(14(27-16)20(23,24)25)15(30)29-1-3-33(31,32)4-2-29/h8,12H,1-7,9-11H2,(H,26,27,28)
InChIKeyXBQTXISXTWCTCT-UHFFFAOYSA-N
MW494.49 g/mol
LogP2.93
Rot. Bonds3

About [2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 58168752) has the molecular formula C20H23F5N4O3S and a molecular weight of 494.49 g/mol. Its IUPAC name is [2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID58168752
Molecular FormulaC20H23F5N4O3S
Molecular Weight494.49 g/mol
Exact Mass494.14
IUPAC Name[2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1cnc(NC23CC4CC(F)(CC(F)(C4)C2)C3)nc1C(F)(F)F)N1CCS(=O)(=O)CC1
InChIInChI=1S/C20H23F5N4O3S/c21-17-5-12-6-18(22,9-17)11-19(7-12,10-17)28-16-26-8-13(14(27-16)20(23,24)25)15(30)29-1-3-33(31,32)4-2-29/h8,12H,1-7,9-11H2,(H,26,27,28)
InChIKeyXBQTXISXTWCTCT-UHFFFAOYSA-N
XLogP2.93
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 58168752) is [2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is O=C(c1cnc(NC23CC4CC(F)(CC(F)(C4)C2)C3)nc1C(F)(F)F)N1CCS(=O)(=O)CC1.
What is the InChIKey of [2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is XBQTXISXTWCTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F5N4O3S/c21-17-5-12-6-18(22,9-17)11-19(7-12,10-17)28-16-26-8-13(14(27-16)20(23,24)25)15(30)29-1-3-33(31,32)4-2-29/h8,12H,1-7,9-11H2,(H,26,27,28).
What are the key properties of [2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 494.49 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-difluoro-1-adamantyl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 58168752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).