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

C31H29F3N2O5S — CID 160956151

IUPAC8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-pentyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
SMILESCCCCCN1CC(C(=O)O)n2c(c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc2=O)S1(=O)=O
InChIInChI=1S/C31H29F3N2O5S/c1-2-3-6-15-35-19-26(30(38)39)36-27(37)18-23(16-21-11-7-10-20-9-4-5-14-25(20)21)28(29(36)42(35,40)41)22-12-8-13-24(17-22)31(32,33)34/h4-5,7-14,17-18,26H,2-3,6,15-16,19H2,1H3,(H,38,39)
InChIKeySWKJPADYWAGXFM-UHFFFAOYSA-N
MW598.64 g/mol
LogP6.10
Rot. Bonds8

About 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-pentyl-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-2-pentyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid (PubChem CID 160956151) has the molecular formula C31H29F3N2O5S and a molecular weight of 598.64 g/mol. Its IUPAC name is 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-pentyl-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-2-pentyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
PubChem CID160956151
Molecular FormulaC31H29F3N2O5S
Molecular Weight598.64 g/mol
Exact Mass598.17
IUPAC Name8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-pentyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
SMILESCCCCCN1CC(C(=O)O)n2c(c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc2=O)S1(=O)=O
InChIInChI=1S/C31H29F3N2O5S/c1-2-3-6-15-35-19-26(30(38)39)36-27(37)18-23(16-21-11-7-10-20-9-4-5-14-25(20)21)28(29(36)42(35,40)41)22-12-8-13-24(17-22)31(32,33)34/h4-5,7-14,17-18,26H,2-3,6,15-16,19H2,1H3,(H,38,39)
InChIKeySWKJPADYWAGXFM-UHFFFAOYSA-N
XLogP6.10
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.64
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-pentyl-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-2-pentyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid (CID 160956151) is 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-pentyl-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-2-pentyl-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-2-pentyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid is CCCCCN1CC(C(=O)O)n2c(c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc2=O)S1(=O)=O.
What is the InChIKey of 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-pentyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The InChIKey is SWKJPADYWAGXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2O5S/c1-2-3-6-15-35-19-26(30(38)39)36-27(37)18-23(16-21-11-7-10-20-9-4-5-14-25(20)21)28(29(36)42(35,40)41)22-12-8-13-24(17-22)31(32,33)34/h4-5,7-14,17-18,26H,2-3,6,15-16,19H2,1H3,(H,38,39).
What are the key properties of 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-pentyl-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-2-pentyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid has a molecular weight of 598.64 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-pentyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid is sourced from PubChem (CID 160956151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).