N,N,2-trimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide

C29H26F3N3O4S — CID 163411645

IUPACN,N,2-trimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide
SMILESCN(C)C(=O)C1CN(C)S(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C29H26F3N3O4S/c1-33(2)27(37)24-17-34(3)40(38,39)28-26(20-11-7-12-22(15-20)29(30,31)32)21(16-25(36)35(24)28)14-19-10-6-9-18-8-4-5-13-23(18)19/h4-13,15-16,24H,14,17H2,1-3H3
InChIKeyAAZRHEUUXMCYIV-UHFFFAOYSA-N
MW569.61 g/mol
LogP4.54
Rot. Bonds4

About N,N,2-trimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide

N,N,2-trimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide (PubChem CID 163411645) has the molecular formula C29H26F3N3O4S and a molecular weight of 569.61 g/mol. Its IUPAC name is N,N,2-trimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide.

Molecular Properties

Compound NameN,N,2-trimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide
PubChem CID163411645
Molecular FormulaC29H26F3N3O4S
Molecular Weight569.61 g/mol
Exact Mass569.16
IUPAC NameN,N,2-trimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide
SMILESCN(C)C(=O)C1CN(C)S(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C29H26F3N3O4S/c1-33(2)27(37)24-17-34(3)40(38,39)28-26(20-11-7-12-22(15-20)29(30,31)32)21(16-25(36)35(24)28)14-19-10-6-9-18-8-4-5-13-23(18)19/h4-13,15-16,24H,14,17H2,1-3H3
InChIKeyAAZRHEUUXMCYIV-UHFFFAOYSA-N
XLogP4.54
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.61
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N,2-trimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N,2-trimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide?
The IUPAC name of N,N,2-trimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide (CID 163411645) is N,N,2-trimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide.
What is the SMILES notation for N,N,2-trimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide?
The canonical SMILES for N,N,2-trimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide is CN(C)C(=O)C1CN(C)S(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n21.
What is the InChIKey of N,N,2-trimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide?
The InChIKey is AAZRHEUUXMCYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O4S/c1-33(2)27(37)24-17-34(3)40(38,39)28-26(20-11-7-12-22(15-20)29(30,31)32)21(16-25(36)35(24)28)14-19-10-6-9-18-8-4-5-13-23(18)19/h4-13,15-16,24H,14,17H2,1-3H3.
What are the key properties of N,N,2-trimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide?
N,N,2-trimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide has a molecular weight of 569.61 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide is sourced from PubChem (CID 163411645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).