N-[4-methyl-3-[5-(methylsulfonylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C28H28F3N3O4S — CID 129248708

IUPACN-[4-methyl-3-[5-(methylsulfonylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC1C(CS(C)(=O)=O)C2
InChIInChI=1S/C28H28F3N3O4S/c1-17-3-6-22(33-27(35)20-7-8-32-26(13-20)28(29,30)31)14-23(17)18-4-5-19-11-21(16-39(2,36)37)25-15-38-10-9-34(25)24(19)12-18/h3-8,12-14,21,25H,9-11,15-16H2,1-2H3,(H,33,35)
InChIKeyOXCPPANDYKSSIB-UHFFFAOYSA-N
MW559.61 g/mol
LogP4.75
Rot. Bonds5

About N-[4-methyl-3-[5-(methylsulfonylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-methyl-3-[5-(methylsulfonylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 129248708) has the molecular formula C28H28F3N3O4S and a molecular weight of 559.61 g/mol. Its IUPAC name is N-[4-methyl-3-[5-(methylsulfonylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[5-(methylsulfonylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID129248708
Molecular FormulaC28H28F3N3O4S
Molecular Weight559.61 g/mol
Exact Mass559.18
IUPAC NameN-[4-methyl-3-[5-(methylsulfonylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC1C(CS(C)(=O)=O)C2
InChIInChI=1S/C28H28F3N3O4S/c1-17-3-6-22(33-27(35)20-7-8-32-26(13-20)28(29,30)31)14-23(17)18-4-5-19-11-21(16-39(2,36)37)25-15-38-10-9-34(25)24(19)12-18/h3-8,12-14,21,25H,9-11,15-16H2,1-2H3,(H,33,35)
InChIKeyOXCPPANDYKSSIB-UHFFFAOYSA-N
XLogP4.75
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.61
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-methyl-3-[5-(methylsulfonylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Related Compounds

US10377770, Example 4
CID 129248600
US10377770, Example 19
CID 129248607
US10377770, Example 24
CID 129248637
US10377770, Example 30
CID 129248670
US10377770, Example 3
CID 129248690
US10377770, Example 5
CID 129248692
US10377770, Example 28
CID 129248721
US10377770, Example 65
CID 129248757
US10377770, Example 64
CID 129248784
US10377770, Example 49
CID 129248814
US10377770, Example 63
CID 129248864
US10377770, Example 66
CID 129248869

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[5-(methylsulfonylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[5-(methylsulfonylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 129248708) is N-[4-methyl-3-[5-(methylsulfonylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[5-(methylsulfonylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[5-(methylsulfonylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC1C(CS(C)(=O)=O)C2.
What is the InChIKey of N-[4-methyl-3-[5-(methylsulfonylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is OXCPPANDYKSSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O4S/c1-17-3-6-22(33-27(35)20-7-8-32-26(13-20)28(29,30)31)14-23(17)18-4-5-19-11-21(16-39(2,36)37)25-15-38-10-9-34(25)24(19)12-18/h3-8,12-14,21,25H,9-11,15-16H2,1-2H3,(H,33,35).
What are the key properties of N-[4-methyl-3-[5-(methylsulfonylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-methyl-3-[5-(methylsulfonylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 559.61 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[5-(methylsulfonylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129248708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).