(6R,7R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C21H19ClF3N5O2S — CID 40981051

About (6R,7R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

(6R,7R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40981051) has the molecular formula C21H19ClF3N5O2S and a molecular weight of 497.93 g/mol. Its IUPAC name is (6R,7R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

• Compound Name: (6R,7R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
• PubChem CID: 40981051
• Molecular Formula: C21H19ClF3N5O2S
• Molecular Weight: 497.93 g/mol
• Exact Mass: 497.09
• IUPAC Name: (6R,7R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
• SMILES: CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
• InChI: InChI=1S/C21H19ClF3N5O2S/c1-3-32-14-7-4-12(5-8-14)17-18(33-20-28-27-11(2)30(20)29-17)19(31)26-16-10-13(21(23,24)25)6-9-15(16)22/h4-10,17-18,29H,3H2,1-2H3,(H,26,31)/t17-,18-/m1/s1
• InChIKey: NRPBZRVANZGULC-QZTJIDSGSA-N
• XLogP: 5.06
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.93
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?

The IUPAC name of (6R,7R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40981051) is (6R,7R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

What is the SMILES notation for (6R,7R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?

The canonical SMILES for (6R,7R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1.

What is the InChIKey of (6R,7R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?

The InChIKey is NRPBZRVANZGULC-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2S/c1-3-32-14-7-4-12(5-8-14)17-18(33-20-28-27-11(2)30(20)29-17)19(31)26-16-10-13(21(23,24)25)6-9-15(16)22/h4-10,17-18,29H,3H2,1-2H3,(H,26,31)/t17-,18-/m1/s1.

What are the key properties of (6R,7R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?

(6R,7R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 497.93 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40981051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).