4-[[[(1,1-dioxo-1,4-thiazinan-4-yl)-hydroxymethyl]-[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzamide

C19H21F3N4O4S — CID 162598410

IUPAC4-[[[(1,1-dioxo-1,4-thiazinan-4-yl)-hydroxymethyl]-[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzamide
SMILESNC(=O)c1ccc(CN(c2cccc(C(F)(F)F)n2)C(O)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C19H21F3N4O4S/c20-19(21,22)15-2-1-3-16(24-15)26(12-13-4-6-14(7-5-13)17(23)27)18(28)25-8-10-31(29,30)11-9-25/h1-7,18,28H,8-12H2,(H2,23,27)
InChIKeyNCRPSIRBIGPXDC-UHFFFAOYSA-N
MW458.46 g/mol
LogP1.21
Rot. Bonds6

About 4-[[[(1,1-dioxo-1,4-thiazinan-4-yl)-hydroxymethyl]-[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzamide

4-[[[(1,1-dioxo-1,4-thiazinan-4-yl)-hydroxymethyl]-[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzamide (PubChem CID 162598410) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is 4-[[[(1,1-dioxo-1,4-thiazinan-4-yl)-hydroxymethyl]-[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[(1,1-dioxo-1,4-thiazinan-4-yl)-hydroxymethyl]-[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzamide
PubChem CID162598410
Molecular FormulaC19H21F3N4O4S
Molecular Weight458.46 g/mol
Exact Mass458.12
IUPAC Name4-[[[(1,1-dioxo-1,4-thiazinan-4-yl)-hydroxymethyl]-[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzamide
SMILESNC(=O)c1ccc(CN(c2cccc(C(F)(F)F)n2)C(O)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C19H21F3N4O4S/c20-19(21,22)15-2-1-3-16(24-15)26(12-13-4-6-14(7-5-13)17(23)27)18(28)25-8-10-31(29,30)11-9-25/h1-7,18,28H,8-12H2,(H2,23,27)
InChIKeyNCRPSIRBIGPXDC-UHFFFAOYSA-N
XLogP1.21
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1,1-dioxo-1,4-thiazinan-4-yl)-hydroxymethyl]-[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[(1,1-dioxo-1,4-thiazinan-4-yl)-hydroxymethyl]-[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzamide (CID 162598410) is 4-[[[(1,1-dioxo-1,4-thiazinan-4-yl)-hydroxymethyl]-[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[(1,1-dioxo-1,4-thiazinan-4-yl)-hydroxymethyl]-[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[(1,1-dioxo-1,4-thiazinan-4-yl)-hydroxymethyl]-[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzamide is NC(=O)c1ccc(CN(c2cccc(C(F)(F)F)n2)C(O)N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 4-[[[(1,1-dioxo-1,4-thiazinan-4-yl)-hydroxymethyl]-[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzamide?
The InChIKey is NCRPSIRBIGPXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O4S/c20-19(21,22)15-2-1-3-16(24-15)26(12-13-4-6-14(7-5-13)17(23)27)18(28)25-8-10-31(29,30)11-9-25/h1-7,18,28H,8-12H2,(H2,23,27).
What are the key properties of 4-[[[(1,1-dioxo-1,4-thiazinan-4-yl)-hydroxymethyl]-[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzamide?
4-[[[(1,1-dioxo-1,4-thiazinan-4-yl)-hydroxymethyl]-[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzamide has a molecular weight of 458.46 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1,1-dioxo-1,4-thiazinan-4-yl)-hydroxymethyl]-[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzamide is sourced from PubChem (CID 162598410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).