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

C31H28F3N3O6S — CID 160720736

IUPAC2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(propan-2-ylcarbamoyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
SMILESCC(C)NC(=O)c1c(Cc2cccc3ccccc23)c(-c2cccc(C(F)(F)F)c2)c2n(c1=O)C(C(=O)O)CN(C)S2(=O)=O
InChIInChI=1S/C31H28F3N3O6S/c1-17(2)35-27(38)26-23(15-19-10-6-9-18-8-4-5-13-22(18)19)25(20-11-7-12-21(14-20)31(32,33)34)29-37(28(26)39)24(30(40)41)16-36(3)44(29,42)43/h4-14,17,24H,15-16H2,1-3H3,(H,35,38)(H,40,41)
InChIKeyRTBKJYWOXKKYCB-UHFFFAOYSA-N
MW627.64 g/mol
LogP4.68
Rot. Bonds6

About 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(propan-2-ylcarbamoyl)-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-(propan-2-ylcarbamoyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid (PubChem CID 160720736) has the molecular formula C31H28F3N3O6S and a molecular weight of 627.64 g/mol. Its IUPAC name is 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(propan-2-ylcarbamoyl)-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-(propan-2-ylcarbamoyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
PubChem CID160720736
Molecular FormulaC31H28F3N3O6S
Molecular Weight627.64 g/mol
Exact Mass627.17
IUPAC Name2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(propan-2-ylcarbamoyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
SMILESCC(C)NC(=O)c1c(Cc2cccc3ccccc23)c(-c2cccc(C(F)(F)F)c2)c2n(c1=O)C(C(=O)O)CN(C)S2(=O)=O
InChIInChI=1S/C31H28F3N3O6S/c1-17(2)35-27(38)26-23(15-19-10-6-9-18-8-4-5-13-22(18)19)25(20-11-7-12-21(14-20)31(32,33)34)29-37(28(26)39)24(30(40)41)16-36(3)44(29,42)43/h4-14,17,24H,15-16H2,1-3H3,(H,35,38)(H,40,41)
InChIKeyRTBKJYWOXKKYCB-UHFFFAOYSA-N
XLogP4.68
TPSA125.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.64
LogP ≤ 54.68
H-Bond Donors ≤ 52
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-(propan-2-ylcarbamoyl)-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-(propan-2-ylcarbamoyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid (CID 160720736) is 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(propan-2-ylcarbamoyl)-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-(propan-2-ylcarbamoyl)-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-(propan-2-ylcarbamoyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid is CC(C)NC(=O)c1c(Cc2cccc3ccccc23)c(-c2cccc(C(F)(F)F)c2)c2n(c1=O)C(C(=O)O)CN(C)S2(=O)=O.
What is the InChIKey of 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(propan-2-ylcarbamoyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The InChIKey is RTBKJYWOXKKYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O6S/c1-17(2)35-27(38)26-23(15-19-10-6-9-18-8-4-5-13-22(18)19)25(20-11-7-12-21(14-20)31(32,33)34)29-37(28(26)39)24(30(40)41)16-36(3)44(29,42)43/h4-14,17,24H,15-16H2,1-3H3,(H,35,38)(H,40,41).
What are the key properties of 2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(propan-2-ylcarbamoyl)-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-(propan-2-ylcarbamoyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid has a molecular weight of 627.64 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 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-(propan-2-ylcarbamoyl)-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid is sourced from PubChem (CID 160720736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).