2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(pyrrolidine-1-carbonyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid

C32H28F3N3O6S — CID 163453331

IUPAC2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(pyrrolidine-1-carbonyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
SMILESCN1CC(C(=O)O)n2c(c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(C(=O)N3CCCC3)c2=O)S1(=O)=O
InChIInChI=1S/C32H28F3N3O6S/c1-36-18-25(31(41)42)38-29(40)27(28(39)37-14-4-5-15-37)24(17-20-10-6-9-19-8-2-3-13-23(19)20)26(30(38)45(36,43)44)21-11-7-12-22(16-21)32(33,34)35/h2-3,6-13,16,25H,4-5,14-15,17-18H2,1H3,(H,41,42)
InChIKeyBIIOTIUZLGSUIQ-UHFFFAOYSA-N
MW639.65 g/mol
LogP4.77
Rot. Bonds5

About 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(pyrrolidine-1-carbonyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid

2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(pyrrolidine-1-carbonyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid (PubChem CID 163453331) has the molecular formula C32H28F3N3O6S and a molecular weight of 639.65 g/mol. Its IUPAC name is 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(pyrrolidine-1-carbonyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(pyrrolidine-1-carbonyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
PubChem CID163453331
Molecular FormulaC32H28F3N3O6S
Molecular Weight639.65 g/mol
Exact Mass639.17
IUPAC Name2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(pyrrolidine-1-carbonyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
SMILESCN1CC(C(=O)O)n2c(c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(C(=O)N3CCCC3)c2=O)S1(=O)=O
InChIInChI=1S/C32H28F3N3O6S/c1-36-18-25(31(41)42)38-29(40)27(28(39)37-14-4-5-15-37)24(17-20-10-6-9-19-8-2-3-13-23(19)20)26(30(38)45(36,43)44)21-11-7-12-22(16-21)32(33,34)35/h2-3,6-13,16,25H,4-5,14-15,17-18H2,1H3,(H,41,42)
InChIKeyBIIOTIUZLGSUIQ-UHFFFAOYSA-N
XLogP4.77
TPSA116.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.65
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(pyrrolidine-1-carbonyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The IUPAC name of 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(pyrrolidine-1-carbonyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid (CID 163453331) is 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(pyrrolidine-1-carbonyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(pyrrolidine-1-carbonyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The canonical SMILES for 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(pyrrolidine-1-carbonyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid is CN1CC(C(=O)O)n2c(c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(C(=O)N3CCCC3)c2=O)S1(=O)=O.
What is the InChIKey of 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(pyrrolidine-1-carbonyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The InChIKey is BIIOTIUZLGSUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N3O6S/c1-36-18-25(31(41)42)38-29(40)27(28(39)37-14-4-5-15-37)24(17-20-10-6-9-19-8-2-3-13-23(19)20)26(30(38)45(36,43)44)21-11-7-12-22(16-21)32(33,34)35/h2-3,6-13,16,25H,4-5,14-15,17-18H2,1H3,(H,41,42).
What are the key properties of 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(pyrrolidine-1-carbonyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(pyrrolidine-1-carbonyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid has a molecular weight of 639.65 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(pyrrolidine-1-carbonyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid is sourced from PubChem (CID 163453331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).