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

C38H36F3N3O5S — CID 172743565

IUPAC7-(benzylamino)-2-butyl-3-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
SMILESCCCCN1C(C)C(C(=O)O)n2c(c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(NCc3ccccc3)c2=O)S1(=O)=O
InChIInChI=1S/C38H36F3N3O5S/c1-3-4-20-43-24(2)34(37(46)47)44-35(45)33(42-23-25-12-6-5-7-13-25)31(22-27-16-10-15-26-14-8-9-19-30(26)27)32(36(44)50(43,48)49)28-17-11-18-29(21-28)38(39,40)41/h5-19,21,24,34,42H,3-4,20,22-23H2,1-2H3,(H,46,47)
InChIKeyJKNQUVXHYQJBNB-UHFFFAOYSA-N
MW703.78 g/mol
LogP7.71
Rot. Bonds10

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

7-(benzylamino)-2-butyl-3-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid (PubChem CID 172743565) has the molecular formula C38H36F3N3O5S and a molecular weight of 703.78 g/mol. Its IUPAC name is 7-(benzylamino)-2-butyl-3-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid.

Molecular Properties

Compound Name7-(benzylamino)-2-butyl-3-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
PubChem CID172743565
Molecular FormulaC38H36F3N3O5S
Molecular Weight703.78 g/mol
Exact Mass703.23
IUPAC Name7-(benzylamino)-2-butyl-3-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
SMILESCCCCN1C(C)C(C(=O)O)n2c(c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(NCc3ccccc3)c2=O)S1(=O)=O
InChIInChI=1S/C38H36F3N3O5S/c1-3-4-20-43-24(2)34(37(46)47)44-35(45)33(42-23-25-12-6-5-7-13-25)31(22-27-16-10-15-26-14-8-9-19-30(26)27)32(36(44)50(43,48)49)28-17-11-18-29(21-28)38(39,40)41/h5-19,21,24,34,42H,3-4,20,22-23H2,1-2H3,(H,46,47)
InChIKeyJKNQUVXHYQJBNB-UHFFFAOYSA-N
XLogP7.71
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.78
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(benzylamino)-2-butyl-3-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid with MolForge

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Related Compounds

7-ethyl-2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171393
2-butyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171574
7-(2-methylpropanoylamino)-8-(naphthalen-1-ylmethyl)-6-oxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171332
7-bromo-2-[(4-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 172833410
methyl (3R)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 44556457
2-[4-methoxycarbonyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazin-2-yl]acetic acid
CID 163534436
methyl 7-amino-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate
CID 170263761
7-cyclopentyloxy-8-(naphthalen-1-ylmethyl)-6-oxo-2-propyl-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171397
methyl 6-formyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 166171703
2-[2-methylsulfanyl-4-(naphthalen-1-ylmethyl)-6-oxo-3-[3-(trifluoromethyl)phenyl]-1-pyridinyl]prop-2-enoic acid
CID 166171550
N,2-dimethyl-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide
CID 166171350
methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate
CID 166171652

Frequently Asked Questions

What is the IUPAC name of 7-(benzylamino)-2-butyl-3-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The IUPAC name of 7-(benzylamino)-2-butyl-3-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid (CID 172743565) is 7-(benzylamino)-2-butyl-3-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid.
What is the SMILES notation for 7-(benzylamino)-2-butyl-3-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The canonical SMILES for 7-(benzylamino)-2-butyl-3-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid is CCCCN1C(C)C(C(=O)O)n2c(c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(NCc3ccccc3)c2=O)S1(=O)=O.
What is the InChIKey of 7-(benzylamino)-2-butyl-3-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The InChIKey is JKNQUVXHYQJBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F3N3O5S/c1-3-4-20-43-24(2)34(37(46)47)44-35(45)33(42-23-25-12-6-5-7-13-25)31(22-27-16-10-15-26-14-8-9-19-30(26)27)32(36(44)50(43,48)49)28-17-11-18-29(21-28)38(39,40)41/h5-19,21,24,34,42H,3-4,20,22-23H2,1-2H3,(H,46,47).
What are the key properties of 7-(benzylamino)-2-butyl-3-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
7-(benzylamino)-2-butyl-3-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid has a molecular weight of 703.78 g/mol, XLogP of 7.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzylamino)-2-butyl-3-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid is sourced from PubChem (CID 172743565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).