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

C32H30F3N3O6S — CID 163684253

IUPAC8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(propanoylamino)-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
SMILESCCCN1CC(C(=O)O)n2c(c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(NC(=O)CC)c2=O)S1(=O)=O
InChIInChI=1S/C32H30F3N3O6S/c1-3-15-37-18-25(31(41)42)38-29(40)28(36-26(39)4-2)24(17-20-11-7-10-19-9-5-6-14-23(19)20)27(30(38)45(37,43)44)21-12-8-13-22(16-21)32(33,34)35/h5-14,16,25H,3-4,15,17-18H2,1-2H3,(H,36,39)(H,41,42)
InChIKeyJNLWYRGRJBYOBR-UHFFFAOYSA-N
MW641.67 g/mol
LogP5.67
Rot. Bonds8

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

8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(propanoylamino)-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid (PubChem CID 163684253) has the molecular formula C32H30F3N3O6S and a molecular weight of 641.67 g/mol. Its IUPAC name is 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(propanoylamino)-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid.

Molecular Properties

Compound Name8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(propanoylamino)-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
PubChem CID163684253
Molecular FormulaC32H30F3N3O6S
Molecular Weight641.67 g/mol
Exact Mass641.18
IUPAC Name8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(propanoylamino)-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
SMILESCCCN1CC(C(=O)O)n2c(c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(NC(=O)CC)c2=O)S1(=O)=O
InChIInChI=1S/C32H30F3N3O6S/c1-3-15-37-18-25(31(41)42)38-29(40)28(36-26(39)4-2)24(17-20-11-7-10-19-9-5-6-14-23(19)20)27(30(38)45(37,43)44)21-12-8-13-22(16-21)32(33,34)35/h5-14,16,25H,3-4,15,17-18H2,1-2H3,(H,36,39)(H,41,42)
InChIKeyJNLWYRGRJBYOBR-UHFFFAOYSA-N
XLogP5.67
TPSA125.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.67
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(propanoylamino)-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The IUPAC name of 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(propanoylamino)-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid (CID 163684253) is 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(propanoylamino)-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid.
What is the SMILES notation for 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(propanoylamino)-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The canonical SMILES for 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(propanoylamino)-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid is CCCN1CC(C(=O)O)n2c(c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(NC(=O)CC)c2=O)S1(=O)=O.
What is the InChIKey of 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(propanoylamino)-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The InChIKey is JNLWYRGRJBYOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N3O6S/c1-3-15-37-18-25(31(41)42)38-29(40)28(36-26(39)4-2)24(17-20-11-7-10-19-9-5-6-14-23(19)20)27(30(38)45(37,43)44)21-12-8-13-22(16-21)32(33,34)35/h5-14,16,25H,3-4,15,17-18H2,1-2H3,(H,36,39)(H,41,42).
What are the key properties of 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(propanoylamino)-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(propanoylamino)-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid has a molecular weight of 641.67 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-(propanoylamino)-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid is sourced from PubChem (CID 163684253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).